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REVIEW 5 major objections 3 minor 80 references

First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity

T0 review · 5 major / 3 minor · reviewed 2026-08-10 · deepseek-v4-flash

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Pith's one-line read A newly designed 2D carbon allotrope, DOTT-C, is predicted to be stable, metallic, and a capable lithium-ion anode with 446.28 mAh/g capacity and fast diffusion.

desk verdict New carbon allotrope with a defensible stability analysis, but the headline lithium capacity contradicts the paper's own OCV curve. read the letter →

arxiv 2501.05294 v1 pith:ESIITKXL submitted 2025-01-09 cond-mat.mtrl-sci cond-mat.mes-hall

Kleuton. A. L. Lima , Ana V. P. Abreu , Alysson M. A. Silva , Luiz A. Ribeiro Jr This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords DOTT-Carbon2Dcarbonallotropelithium-ionbatteryanodedensityfunctionaltheorymachine-learnedinteratomicpotentialsphononstabilityopen-circuitvoltagediffusionbarrier
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper introduces DOTT-Carbon, a previously unstudied 2D carbon allotrope whose 10-atom unit cell is built from 12-, 8-, 4-, and 3-membered rings, and argues from density functional theory and machine-learned interatomic potentials that it is stable, metallic, mechanically anisotropic, and suited as a lithium-ion battery anode. If the predictions are right, DOTT-C would offer 446.28 mAh/g capacity, exceeding graphite's 372 mAh/g, with diffusion barriers of 0.28-0.91 eV and a moderate 0.28 V open-circuit voltage, and it would remain intact at 1000 K. The paper's contribution is a specific candidate structure with a concrete set of computed properties for later experimental and computational testing.

What carries the argument

The central object is DOTT-Carbon (DOTT-C), a flat 2D carbon lattice whose 10-atom unit cell is composed of 12-, 8-, 4-, and 3-membered rings. The argument is carried by the multi-ring porosity: larger rings supply lithium adsorption sites and diffusion channels, the mixture of ring sizes produces direction-dependent elasticity and fracture, and the sp2 network keeps the material metallic. Quantitatively, the machinery is a machine-learned interatomic potential of the moment tensor class fitted to ab initio molecular dynamics data and used for stress-strain response, plus the nudged-elastic-band method for diffusion barriers and the adsorption-energy formula for capacity and open-circuit voltage.

What would settle it

Recompute the capacity from the lithium loading suggested by the paper's open-circuit voltage curve: eight Li atoms per 10-carbon unit cell gives roughly 1787 mAh/g, whereas 446.28 mAh/g corresponds to only two Li atoms per cell; a reader could settle the claim by checking which stoichiometry the capacity formula actually uses.

Watch

Extended reading notes

Core claim

The paper claims that DOTT-Carbon (DOTT-C), a flat 2D carbon lattice built from 12-, 8-, 4-, and 3-membered rings, is dynamically stable (no imaginary phonon frequencies), thermally stable at 1000 K, metallic, and mechanically anisotropic, with Young's modulus 331.75 GPa along x and 281.55 GPa along y. It further claims that as a lithium-ion anode DOTT-C gives adsorption energies from -2.3 to -0.89 eV, diffusion barriers of 0.28 to 0.91 eV, a room-temperature diffusion coefficient above $1\times10^{-6}$ cm$^2$/s, an average open-circuit voltage of 0.28 V, and a theoretical storage capacity of 446.28 mAh/g, which it presents as exceeding graphite (372 mAh/g) while retaining a moderate voltage that discourages lithium plating.

Load-bearing premise

The load-bearing premise is that 446.28 mAh/g is the right practical capacity for DOTT-C, but the paper never states how many lithium atoms per unit cell that number assumes, and its own voltage curve shows lithiation continuing to eight atoms per cell.

Editorial extensions

If this is right

  • DOTT-C would offer a theoretical capacity above graphite's 372 mAh/g while keeping an average open-circuit voltage of 0.28 V, a range that avoids lithium plating.
  • The predicted diffusion barriers of 0.28-0.91 eV and room-temperature diffusion coefficient above $1\times10^{-6}$ cm$^2$/s would support fast lithium transport and therefore fast charging.
  • The material's metallic band structure would let it carry electronic current without added conductive carbon in an electrode.
  • Its anisotropic mechanical response means any practical electrode would need to align the stiffer x-direction (Young's modulus 331.75 GPa) with the main stress direction, since fracture starts at lower strain along y (12.8% versus 16.9%).
  • Stability at 1000 K in ab initio molecular dynamics suggests the lattice can tolerate the thermal cycling a battery anode experiences.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • Editorial inference: the paper's headline capacity number and its own open-circuit voltage curve describe different lithiation limits; 446.28 mAh/g corresponds to about two Li atoms per 10-carbon cell, while the voltage curve runs to eight Li per cell, which would be about 1787 mAh/g, and the paper does not reconcile the two.
  • Editorial inference: a direct follow-up would be to compute the capacity at the voltage curve's saturation point and report the open-circuit voltage at each lithium concentration, which would tell whether the moderate 0.28 V average survives at high loading.
  • Editorial inference: the same machine-learned potential could be used to test lithium diffusion across grain boundaries and around defects, where the periodic pristine lattice used for the migration barriers would likely give different pathways.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

5 major / 3 minor

Summary. This manuscript proposes a new 2D carbon allotrope, DOTT-Carbon, with 12-, 8-, 4-, and 3-membered rings, and presents DFT and MLIP calculations of its structural, electronic, optical, mechanical, and Li-ion battery properties. The authors report phonon and AIMD stability, metallic behavior, anisotropic Young's modulus of 281.55–331.75 GPa, a Li storage capacity of 446.28 mAh/g, diffusion barriers of 0.28–0.91 eV, and an average OCV of 0.28 V, concluding that DOTT-C is a promising anode material.

Significance. The paper's strength is its standard DFT stability analysis, including phonon dispersion and AIMD, and the cross-check of phonons with an MLIP. If the battery performance claims were accurate, DOTT-C would be one of many predicted porous carbon anodes with moderate performance. However, the central capacity claim is not supported by the presented data, and internal inconsistencies in lattice parameters, mechanical numbers, and the absence of a validated diffusion model prevent verification of the structural and performance conclusions.

major comments (5)
  1. [Section 3, Li storage capacity (Fig. 10)] The reported capacity of 446.28 mAh/g is not derivable from the manuscript's data. For the stated 10-carbon unit cell, this value corresponds to two Li atoms per cell (x=2 in Li_x C_10), yet Figure 10 shows the OCV dropping to near 0 V only after eight adsorbed Li atoms. The paper gives no cutoff (e.g., voltage limit, structural stability limit) that would justify stopping at x=2, and no formula for the capacity or the average OCV is provided. The headline capacity therefore contradicts the paper's own OCV curve, invalidating the central conclusion that DOTT-C is a high-capacity anode.
  2. [Section 3, lattice parameters (text vs. Fig. 1 caption)] The lattice parameters are inconsistent: the text gives a=6.58 Å and b=5.66 Å, while the Figure 1 caption reports a=9.46 Å and b=6.08 Å. This ambiguity makes it impossible to reproduce the structure and affects the surface area and any derived quantities, and it must be resolved before the structural analysis can be evaluated.
  3. [Section 3 and Conclusions, mechanical properties] The mechanical property values are inconsistent across the manuscript. The Section 3 text reports ultimate stresses of ~60 GPa (x) and ~39 GPa (y) and Young's moduli of 331.75 GPa (x) and 281.55 GPa (y), while the Conclusions give ultimate tensile strengths of 70 GPa and 40 GPa, and the Abstract quotes a range of 280–330 GPa. These numbers should be reconciled and the source of each value identified.
  4. [Section 2, diffusion coefficient method] The diffusion coefficient is described as 'estimated using the adsorption energies,' but no formula or simulation protocol is given for the temperature-dependent diffusion coefficients shown in Figure 8(b). Without specifying the prefactor, activation energy, or any MD/TST procedure, the claimed >1e-6 cm^2/s mobility cannot be verified.
  5. [Section 2, MTP training and Section 3, stress-strain] The MLIP-based fracture simulations are not validated against DFT for the large-strain regime. The training set is described as including strained supercells, but no comparison of the MLIP stress-strain behavior with DFT reference calculations is shown. The reported fracture strains and ultimate strengths should therefore be treated with caution.
minor comments (3)
  1. [Conclusions] The Conclusions contain typographical errors: 'xxx- and Y-directions' should be 'x- and y-directions', and 'cm22/s' should be 'cm^2/s'.
  2. [Figure 10 caption] Figure 10 caption says 'OCV as functions of the number of adsorbed in DOTT-C'; it should read 'number of adsorbed lithium atoms'.
  3. [Abstract] The Abstract reports a diffusion coefficient '> 1.0 × 10^-6 cm^2/s' without specifying the temperature; the text states this is at room temperature, so the abstract should include that qualification.

Circularity Check

0 steps flagged · score 1.0 of 10

No significant circularity: DFT-derived stability and lithium metrics are self-contained; the MLIP fracture simulations are self-referential but not load-bearing, and the capacity figure is an unsupported stoichiometry claim rather than a circular derivation.

full rationale

The central results—phonon stability, AIMD thermal stability, electronic structure, Li adsorption energies, diffusion barriers, diffusion coefficients, and OCV—are computed directly from DFT (CASTEP/PBE) for DOTT-C. These quantities are not defined in terms of the paper's conclusions, and the target battery metrics are not used as inputs to those calculations. The only self-referential element is the MLIP: the moment tensor potential is trained on AIMD data for the same DOTT-C structure and then used to model its stress-strain and fracture behavior. This makes the mechanical/fracture results a self-consistent surrogate rather than an independent first-principles prediction, and the Young's moduli are effectively reproduced from the fitted potential. However, the paper does not hide this—it explicitly describes the MLIP as trained on AIMD data and validated against DFPT phonons—and the mechanical claims are not the central battery-performance claim. The numerous self-citations (refs. 9, 10, 41, 60, 61, 66, 74, 75) support contextual comparisons or methodological choices and are not load-bearing for DOTT-C's own derived properties; there is no uniqueness theorem or ansatz imported from prior work. The reported 446.28 mAh/g capacity is not derived in the text and is inconsistent with Figure 10, which shows OCV approaching 0 V only after eight adsorbed Li atoms (the reported value implies 2 Li per 10-carbon cell). That is an unsupported or internally inconsistent stoichiometry choice, which is a correctness/reproducibility problem, not a circular derivation. Overall, no load-bearing step reduces to its own inputs by construction.

Assumptions & free parameters 1 free parameters · 3 assumptions · 1 invented entities

The central claim rests on standard DFT approximations, an assumed MLIP transferability, and an unstated lithiation stoichiometry. The latter is the most consequential: the capacity number is not derived from a stated model but from an implied and unjustified choice of 2 Li per cell, which conflicts with the paper's own OCV data.

free parameters (1)
  • Li storage stoichiometry for capacity = 2 Li per 10-C unit cell (inferred)
    The reported capacity 446.28 mAh/g corresponds to 2 Li per unit cell, but the OCV curve in Figure 10 continues to positive voltage up to 8 Li, yielding ~1787 mAh/g. The paper does not state how many Li are used for the capacity, so the number is effectively a hand-chosen parameter that directly sets the headline result.
assumptions (3)
  • domain assumption PBE-GGA exchange-correlation functional provides accurate adsorption and diffusion energetics for Li on carbon
    Invoked in Section 2 and throughout; no benchmark against higher-level methods or experimental data for similar carbon allotropes.
  • domain assumption Phonon stability and 5 ps AIMD at 1000 K suffice to establish experimental feasibility
    Section 3, AIMD duration is short for claiming long-term thermal resilience; such short runs test only immediate thermal stability.
  • ad hoc to paper The MTP model trained on DOTT-C AIMD data extrapolates reliably to fracture strains
    Section 2 and Figure 6; the MLIP is trained on stress-free and strained supercells, but near-fracture configurations may be outside the training distribution, and no independent validation of the MLIP at high strain is provided.
invented entities (1)
  • DOTT-Carbon monolayer
    purpose: Proposed 2D carbon allotrope for Li-ion battery anode
    The material is hypothetical, with no experimental synthesis; independent evidence would require synthesis or observable predictions not provided.

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Cite this review

Pith. "Pith review of First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity." pith.science (2026). https://pith.science/paper/ESIITKXL

@misc{pith2026250105294,
  author       = {Pith},
  title        = {Pith review of: First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/ESIITKXL}},
  note         = {Machine review of arXiv:2501.05294}
}
abstract

Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its distinctive and multi-ring structure featuring 12-, 8-, 4-, and 3-membered rings of carbon atoms. We explore its structural, mechanical, and lithium-ion storage properties by employing density functional theory and machine learning simulations. Phonon calculations confirm its structural stability and ab initio molecular dynamics simulations demonstrate its thermal resilience at elevated temperatures. The material exhibits anisotropic mechanical properties, with Young's modulus values varying between 280-330 GPa. DOTT-Carbon displays a lithium-ion storage capacity of 446.28 mAh/g, complemented by a low diffusion barrier (0.2-0.9 eV) and a high diffusion coefficient ($ > 1.0 \times 10^{-6}$ cm$^{2}$/s), possibly facilitating efficient lithium-ion transport. The stable open circuit voltage of 0.28 V also indicates its suitability as an anode material.

Figures

Figures reproduced from arXiv: 2501.05294 by the authors.

Figure 1
Figure 1. Atomic structure of DOTT-C. The unit cell (in black) has dimensions of [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Phonon dispersion analysis of DOTT-C calculated using DFPT (dark green) and MTP [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. The AIMD simulation results at 1000 K for the lattice total energy as a function of time. [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (7 more)
Figure 4
Figure 4. Figure 4: Electronic structure of DOTT-C. (a) Band structure along high-symmetry [PITH_FULL_IMAGE:figures/full_fig_p006_4.png]
Figure 5
Figure 5. Figure 5: Optical properties of DOTT-C as a function of photon energy and for light polarized [PITH_FULL_IMAGE:figures/full_fig_p007_5.png]
Figure 6
Figure 6. Figure 6: Stress-strain curve of DOTT-C under uniaxial stress in the [PITH_FULL_IMAGE:figures/full_fig_p008_6.png]
Figure 7
Figure 7. Figure 7: Fracture patterns and stress distribution in DOTT-C, initially unstressed in panel (a), [PITH_FULL_IMAGE:figures/full_fig_p009_7.png]
Figure 8
Figure 8. Figure 8: Lithium adsorption and diffusion properties of DOTT-C. Panel (a) illustrates the ad [PITH_FULL_IMAGE:figures/full_fig_p010_8.png]
Figure 9
Figure 9. Figure 9: Relative energy profile for a lithium atom diffusion across two DOTT-C sheets. The [PITH_FULL_IMAGE:figures/full_fig_p011_9.png]
Figure 10
Figure 10. Figure 10: OCV as functions of the number of adsorbed in DOTT-C. The average OCV is 0.28 [PITH_FULL_IMAGE:figures/full_fig_p012_10.png]

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Reference graph

Works this paper leans on

80 extracted references · 78 canonical work pages

  1. [1]

    Graphene-like two-dimensional materials

    Mingsheng Xu, Tao Liang, Minmin Shi, and Hongzheng Chen. Graphene-like two-dimensional materials. Chemical reviews, 113(5):3766–3798, 2013

    work page 2013

  2. [2]

    Thermal properties of graphene and nanostructured carbon materials

    Alexander A Balandin. Thermal properties of graphene and nanostructured carbon materials. Nature materials, 10(8):569–581, 2011

    work page 2011

  3. [3]

    Two-dimensional materials for energy conversion and storage

    Hengcong Tao, Qun Fan, Tao Ma, Shizhen Liu, Henry Gysling, John Texter, Fen Guo, and Zhenyu Sun. Two-dimensional materials for energy conversion and storage. Progress in Ma- terials Science, 111:100637, 2020

    work page 2020

  4. [4]

    Recent advances in the synthesis and modification of carbon-based 2d materials for application in energy conversion and storage

    Rajesh Kumar, Ednan Joanni, Rajesh K Singh, Dinesh P Singh, and Stanislav A Moshkalev. Recent advances in the synthesis and modification of carbon-based 2d materials for application in energy conversion and storage. Progress in Energy and Combustion Science , 67:115–157, 2018

    work page 2018

  5. [5]

    Two-dimensional materials for beyond-lithium-ion batteries

    Lele Peng, Yue Zhu, Dahong Chen, Rodney S Ruoff, and Guihua Yu. Two-dimensional materials for beyond-lithium-ion batteries. Advanced Energy Materials, 6(11):1600025, 2016

    work page 2016

  6. [6]

    Porous carbon composites for next generation rechargeable lithium batteries.Advanced Energy Materials, 7(24):1700283, 2017

    Hao Liu, Xiaoxue Liu, Wei Li, Xin Guo, Yong Wang, Guoxiu Wang, and Dongyuan Zhao. Porous carbon composites for next generation rechargeable lithium batteries.Advanced Energy Materials, 7(24):1700283, 2017. 13

    work page 2017

  7. [7]

    Two-dimensional porous carbon: synthesis and ion-transport properties

    Xiaoyu Zheng, Jiayan Luo, Wei Lv, Da-Wei Wang, and Quan-Hong Yang. Two-dimensional porous carbon: synthesis and ion-transport properties. Advanced Materials, 27(36):5388–5395, 2015

    work page 2015

  8. [8]

    Two-dimensional mesoporous carbon nanosheets and their derived graphene nanosheets: synthesis and efficient lithium ion storage

    Yin Fang, Yingying Lv, Renchao Che, Haoyu Wu, Xuehua Zhang, Dong Gu, Gengfeng Zheng, and Dongyuan Zhao. Two-dimensional mesoporous carbon nanosheets and their derived graphene nanosheets: synthesis and efficient lithium ion storage. Journal of the American Chemical Society, 135(4):1524–1530, 2013

    work page 2013

Show all 80 references
  1. [9]

    Proposing todd-graphene as a novel porous 2d carbon allotrope designed for superior lithium-ion battery efficiency

    EAJ Santos, KAL Lima, and LA Ribeiro Junior. Proposing todd-graphene as a novel porous 2d carbon allotrope designed for superior lithium-ion battery efficiency. Scientific Reports, 14(1):6202, 2024

    2024

  2. [10]

    Photh-graphene: A new 2d carbon allotrope with low barriers for li-ion mobility

    EAJ Santos, KAL Lima, FLL Mendon¸ ca, DA da Silva, WF Giozza, and LA Ribeiro Junior. Photh-graphene: A new 2d carbon allotrope with low barriers for li-ion mobility. Scientific Reports, 14(1):9526, 2024

    2024

  3. [11]

    Popgraphene: a new 2d planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming

    Shuaiwei Wang, Baocheng Yang, Houyang Chen, and Eli Ruckenstein. Popgraphene: a new 2d planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming. Journal of Materials Chemistry A , 6(16):6815– 6821, 2018

    2018

  4. [12]

    Two- dimensional biphenylene: A promising anchoring material for lithium-sulfur batteries

    Hiba Khaled Al-Jayyousi, Muhammad Sajjad, Kin Liao, and Nirpendra Singh. Two- dimensional biphenylene: A promising anchoring material for lithium-sulfur batteries. Scien- tific Reports, 12(1):4653, 2022

    2022

  5. [13]

    Evolutionary prediction of novel bipheny- lene networks as an anode material for lithium and potassium-ion batteries

    Adewale Hammed Pasanaje and Nirpendra Singh. Evolutionary prediction of novel bipheny- lene networks as an anode material for lithium and potassium-ion batteries. Nano Materials Science, 2024

    2024

  6. [14]

    Two-dimensional c 5678: A promising carbon-based high-performance lithium-ion battery anode

    Da Li. Two-dimensional c 5678: A promising carbon-based high-performance lithium-ion battery anode. Materials Advances, 2(1):398–402, 2021

    2021

  7. [15]

    A novel 2d carbon allotrope for high-performance metal-ion battery anode material

    Huili Liu, Yaru Wei, Donghai Wu, and Shuaiwei Wang. A novel 2d carbon allotrope for high-performance metal-ion battery anode material. Materials Science in Semiconductor Pro- cessing, 173:108146, 2024

    2024

  8. [16]

    Scalable synthesis and characterization of multilayer γ-graphyne, new carbon crystals with a small direct band gap

    Victor G Desyatkin, William B Martin, Ali E Aliev, Nathaniel E Chapman, Alexandre F Fonseca, Douglas S Galv˜ ao, Ericka Roy Miller, Kevin H Stone, Zhong Wang, Dante Zakhidov, et al. Scalable synthesis and characterization of multilayer γ-graphyne, new carbon crystals with a sm...

    2022

  9. [17]

    Biphenylene network: A nonbenzenoid carbon allotrope

    Qitang Fan, Linghao Yan, Matthias W Tripp, Ondˇ rej Krejˇ c ´ ı, Stavrina Dimosthenous, Stefan R Kachel, Mengyi Chen, Adam S Foster, Ulrich Koert, Peter Liljeroth, et al. Biphenylene network: A nonbenzenoid carbon allotrope. Science, 372(6544):852–856, 2021

    2021

  10. [18]

    Mechanochemical synthesis of γ-graphyne with enhanced lithium storage performance

    Chaofan Yang, Yong Li, Yang Chen, Qiaodan Li, Lulu Wu, and Xiaoli Cui. Mechanochemical synthesis of γ-graphyne with enhanced lithium storage performance. Small, 15(8):1804710, 2019

    2019

  11. [19]

    Biphenylene and phagraphene as lithium ion battery anode materials

    David Ferguson, Debra J Searles, and Marlies Hankel. Biphenylene and phagraphene as lithium ion battery anode materials. ACS applied materials & interfaces , 9(24):20577–20584, 2017. 14

    2017

  12. [20]

    Carbon–carbon allotropic hybrids and composites: synthesis, properties, and applications

    Oxana V Kharissova, Boris I Kharisov, and Cesar M Oliva Gonzalez. Carbon–carbon allotropic hybrids and composites: synthesis, properties, and applications. Industrial & engineering chemistry research, 58(10):3921–3948, 2019

    2019

  13. [21]

    Magical allotropes of carbon: prospects and applications

    Santosh K Tiwari, Vijay Kumar, Andrzej Huczko, R Oraon, A De Adhikari, and GC Nayak. Magical allotropes of carbon: prospects and applications. Critical Reviews in Solid State and Materials Sciences, 41(4):257–317, 2016

    2016

  14. [22]

    Carbon allotropes as anode material for lithium-ion batteries

    A Rajkamal and Ranjit Thapa. Carbon allotropes as anode material for lithium-ion batteries. Advanced Materials Technologies, 4(10):1900307, 2019

    2019

  15. [23]

    Lithiation properties of sp 2 carbon allotropes

    Aur´ elien Lherbier, Gil Vander Marcken, Beno ˆ ıt Van Troeye, Andr´ es Rafael Botello-M´ endez, Jean-Joseph Adjizian, Geoffroy Hautier, Xavier Gonze, Gian-Marco Rignanese, and Jean- Christophe Charlier. Lithiation properties of sp 2 carbon allotropes. Physical Review Materi- ...

    2018

  16. [24]

    Carbon materials for ion-intercalation involved rechargeable battery technologies

    Gang Wang, Minghao Yu, and Xinliang Feng. Carbon materials for ion-intercalation involved rechargeable battery technologies. Chemical Society Reviews, 50(4):2388–2443, 2021

    2021

  17. [25]

    Advancements in two-dimensional materials as anodes for lithium-ion batteries: Exploring composition-structure-property relationships emerging trends, and future perspective

    Hina Ghulam Ali, Kashif Khan, Muhammad Bilal Hanif, Muhammad Zubair Khan, Iftikhar Hussain, Muhammad Sufyan Javed, Hussein AZ AL-bonsrulah, Micha l Mosia lek, Maxim- ilian Fichtner, and Martin Motola. Advancements in two-dimensional materials as anodes for lithium-ion batterie...

    2023

  18. [26]

    Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage

    Yang-Xin Yu. Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage. Journal of Materials Chemistry A , 1(43):13559–13566, 2013

    2013

  19. [27]

    Recent advances in development of organic battery materials for monovalent and multivalent metal- ion rechargeable batteries

    Michael Ruby Raj, Gibaek Lee, Mogalahalli Venkatashamy Reddy, and Karim Zaghib. Recent advances in development of organic battery materials for monovalent and multivalent metal- ion rechargeable batteries. ACS Applied Energy Materials , 7(19):8196–8255, 2024

    2024

  20. [28]

    Tpdh-graphene as a new anodic material for lithium ion battery: Dft-based investigations

    Juan Gomez Quispe, Bruno Ipaves, Douglas Soares Galvao, and Pedro Alves da Silva Autreto. Tpdh-graphene as a new anodic material for lithium ion battery: Dft-based investigations. ACS omega, 9(37):39195–39201, 2024

    2024

  21. [29]

    Lc 567: a new 2d semimetallic carbon allotrope as a promising anode material for lithium-ion batteries

    Yusheng Cai, Yi Wei, Cuihong Lv, Lichuan Zhang, and Yuanping Chen. Lc 567: a new 2d semimetallic carbon allotrope as a promising anode material for lithium-ion batteries. Physical Chemistry Chemical Physics , 25(28):19239–19244, 2023

    2023

  22. [30]

    A new 2d carbon allotrope c568 as a high-capacity electrode material for lithium-ion batteries

    Kun Lu, Tianyu Wang, Xin Li, Linling Dai, Jiuren Yin, and Yanhuai Ding. A new 2d carbon allotrope c568 as a high-capacity electrode material for lithium-ion batteries. Fullerenes, Nanotubes and Carbon Nanostructures , 30(3):385–391, 2022

    2022

  23. [31]

    Net-c18: A predicted two- dimensional planar carbon allotrope and potential for an anode in lithium-ion battery

    Xing Hong Cai, Qiang Yang, Shaohui Zheng, and Min Wang. Net-c18: A predicted two- dimensional planar carbon allotrope and potential for an anode in lithium-ion battery. Energy & Environmental Materials , 4(3):458–464, 2021

    2021

  24. [32]

    Two-dimensional metallic carbon allotrope with multiple rings for ion batteries

    Zishuang Cheng, Xiaoming Zhang, Hui Zhang, Jianbo Gao, Heyan Liu, Xiao Yu, Xuefang Dai, Guodong Liu, and Guifeng Chen. Two-dimensional metallic carbon allotrope with multiple rings for ion batteries. Physical Chemistry Chemical Physics , 23(34):18770–18776, 2021

    2021

  25. [33]

    2d novel c5n2 allotropes: High-performance anode materials for alkali metal ion battery

    Manqi You, Gencai Guo, Yujie Liao, Siwei Luo, Chaoyu He, Chao Tang, and Jianxin Zhong. 2d novel c5n2 allotropes: High-performance anode materials for alkali metal ion battery. Journal of Energy Storage , 84:111004, 2024. 15

    2024

  26. [34]

    A new metallic carbon allotrope with high stability and potential for lithium ion battery anode material

    Jie Liu, Tianshan Zhao, Shunhong Zhang, and Qian Wang. A new metallic carbon allotrope with high stability and potential for lithium ion battery anode material. Nano energy, 38:263– 270, 2017

    2017

  27. [35]

    Thgraphene: a novel two-dimensional carbon allotrope as a potential multifunctional material for elec- trochemical water splitting and potassium-ion batteries

    Weiyi Wang, Jie Meng, Yujie Hu, Jiajun Wang, Qunxiang Li, and Jinlong Yang. Thgraphene: a novel two-dimensional carbon allotrope as a potential multifunctional material for elec- trochemical water splitting and potassium-ion batteries. Journal of Materials Chemistry A , 10(18)...

    2022

  28. [36]

    Applications of graphene-based composites in the anode of lithium-ion batteries

    Zhiming Liu, Yu Tian, Peng Wang, and Guoxin Zhang. Applications of graphene-based composites in the anode of lithium-ion batteries. Frontiers in Nanotechnology , 4:952200, 2022

    2022

  29. [37]

    First principles methods using castep

    Stewart J Clark, Matthew D Segall, Chris J Pickard, Phil J Hasnip, Matt IJ Probert, Keith Refson, and Mike C Payne. First principles methods using castep. Zeitschrift f¨ ur kristallographie-crystalline materials , 220(5-6):567–570, 2005

    2005

  30. [38]

    Generalized gradient approximation made simple

    John P Perdew, Kieron Burke, and Matthias Ernzerhof. Generalized gradient approximation made simple. Physical review letters , 77:3865, 1996

    1996

  31. [39]

    Phonons and related crystal properties from density-functional perturbation theory

    Stefano Baroni, Stefano De Gironcoli, Andrea Dal Corso, and Paolo Giannozzi. Phonons and related crystal properties from density-functional perturbation theory. Reviews of modern Physics, 73(2):515, 2001

    2001

  32. [40]

    A unified formulation of the constant temperature molecular dynamics methods

    Shuichi Nos´ e. A unified formulation of the constant temperature molecular dynamics methods. The Journal of chemical physics , 81:511–519, 1984

    1984

  33. [41]

    A dft study on the mechanical, electronic, thermody- namic, and optical properties of gan and aln counterparts of biphenylene network

    KA Lopes Lima and LA Ribeiro Junior. A dft study on the mechanical, electronic, thermody- namic, and optical properties of gan and aln counterparts of biphenylene network. Materials Today Communications, 37:107183, 2023

    2023

  34. [42]

    A preconditioning scheme for minimum energy path finding methods

    Stela Makri, Christoph Ortner, and James R Kermode. A preconditioning scheme for minimum energy path finding methods. The Journal of Chemical Physics , 150(9), 2019

    2019

  35. [43]

    Two-point step size gradient methods

    Jonathan Barzilai and Jonathan M Borwein. Two-point step size gradient methods. IMA journal of numerical analysis , 8(1):141–148, 1988

    1988

  36. [44]

    Structural relaxation made simple

    Erik Bitzek, Pekka Koskinen, Franz G¨ ahler, Michael Moseler, and Peter Gumbsch. Structural relaxation made simple. Physical review letters , 97(17):170201, 2006

    2006

  37. [45]

    Fast parallel algorithms for short-range molecular dynamics

    Steve Plimpton. Fast parallel algorithms for short-range molecular dynamics. Journal of computational physics, 117:1–19, 1995

    1995

  38. [46]

    The mlip package: moment tensor potentials with mpi and active learning

    Ivan S Novikov, Konstantin Gubaev, Evgeny V Podryabinkin, and Alexander V Shapeev. The mlip package: moment tensor potentials with mpi and active learning. Machine Learning: Science and Technology, 2(2):025002, 2020

    2020

  39. [47]

    Elinvar effect in β-ti simulated by on-the-fly trained moment tensor poten- tial

    Alexander V Shapeev, Evgeny V Podryabinkin, Konstantin Gubaev, Ferenc Tasn´ adi, and Igor A Abrikosov. Elinvar effect in β-ti simulated by on-the-fly trained moment tensor poten- tial. New Journal of Physics , 22(11):113005, 2020

    2020

  40. [48]

    First-principles multiscale modeling of mechanical prop- erties in graphene/borophene heterostructures empowered by machine-learning interatomic potentials

    Bohayra Mortazavi, Mohammad Silani, Evgeny V Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, and Alexander V Shapeev. First-principles multiscale modeling of mechanical prop- erties in graphene/borophene heterostructures empowered by machine-learning interatomic potentials. Adva...

    2021

  41. [49]

    Active learning of linearly parametrized interatomic potentials

    Evgeny V Podryabinkin and Alexander V Shapeev. Active learning of linearly parametrized interatomic potentials. Computational Materials Science , 140:171–180, 2017

    2017

  42. [50]

    Ab initio molecular dynamics for liquid metals

    Georg Kresse and J¨ urgen Hafner. Ab initio molecular dynamics for liquid metals. Physical review B, 47(1):558, 1993

    1993

  43. [51]

    Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

    Georg Kresse and J¨ urgen Furthm¨ uller. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational materials science , 6(1):15–50, 1996

    1996

  44. [52]

    Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

    Georg Kresse and Jurgen Hafner. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter , 6(40):8245, 1994

    1994

  45. [53]

    Machine learning interatomic potentials: Keys to first-principles multi- scale modeling

    Bohayra Mortazavi. Machine learning interatomic potentials: Keys to first-principles multi- scale modeling. In Machine Learning in Modeling and Simulation: Methods and Applications , pages 427–451. Springer, 2023

    2023

  46. [54]

    Exploring the structural sta- bility, thermal and mechanical properties of nanoporous carbon nitride nanosheets using a transferrable machine learning interatomic potential

    Bohayra Mortazavi, Timon Rabczuk, and Xiaoying Zhuang. Exploring the structural sta- bility, thermal and mechanical properties of nanoporous carbon nitride nanosheets using a transferrable machine learning interatomic potential. Machine Learning for Computational Science and E...

    2025

  47. [55]

    Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials

    Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, and Alexander V Shapeev. Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials. Materials Horizons , 10(6):1956–1968, 2023

    1956

  48. [56]

    Efficient machine-learning based in- teratomic potentialsfor exploring thermal conductivity in two-dimensional materials

    Bohayra Mortazavi, Evgeny V Podryabinkin, Ivan S Novikov, Stephan Roche, Timon Rabczuk, Xiaoying Zhuang, and Alexander V Shapeev. Efficient machine-learning based in- teratomic potentialsfor exploring thermal conductivity in two-dimensional materials. Journal of Physics: Mater...

    2020

  49. [57]

    Electronic, thermal and mechanical properties of carbon and boron nitride holey graphyne monolayers

    Bohayra Mortazavi. Electronic, thermal and mechanical properties of carbon and boron nitride holey graphyne monolayers. Materials, 16(20):6642, 2023

    2023

  50. [58]

    Goldene: An anisotropic metallic monolayer with remarkable stability and rigidity and low lattice thermal conductivity

    Bohayra Mortazavi. Goldene: An anisotropic metallic monolayer with remarkable stability and rigidity and low lattice thermal conductivity. Materials, 17(11):2653, 2024

    2024

  51. [59]

    Energetics of atomic scale structure changes in graphene

    Stephen T Skowron, Irina V Lebedeva, Andrey M Popov, and Elena Bichoutskaia. Energetics of atomic scale structure changes in graphene. Chemical Society Reviews , 44(10):3143–3176, 2015

    2015

  52. [60]

    Lima, Alexandre F Fonseca, Luciano R da Silva, Douglas S Galvao, and Luiz A Ribeiro Junior

    Raphael M Tromer, Marcelo L Pereira Junior, Kleuton A L. Lima, Alexandre F Fonseca, Luciano R da Silva, Douglas S Galvao, and Luiz A Ribeiro Junior. Mechanical, electronic, and optical properties of 8-16-4 graphyne: A 2d carbon allotrope with dirac cones.The Journal of Physica...

    2023

  53. [61]

    Dodecanophene: A novel 2d carbon allotrope with untunable metallic behavior under stress

    KAL Lima, F´ abio Ferreira Monteiro, EJA Santos, RAF Alves, William Ferreira Giozza, and LA Ribeiro Junior. Dodecanophene: A novel 2d carbon allotrope with untunable metallic behavior under stress. Materials Today Communications, page 109455, 2024

    2024

  54. [62]

    Thermal and electrical transport properties of two-dimensional dirac graphenylene: a first-principles study

    Changhong Zhang, Chengyi Hou, Yi Lu, Le Zhao, Haorong Wu, Hongyuan Song, Ju Rong, Lan Yu, and Xiaohua Yu. Thermal and electrical transport properties of two-dimensional dirac graphenylene: a first-principles study. Physical Chemistry Chemical Physics , 25(45):31301– 31311, 2023. 17

    2023

  55. [63]

    Graphenyldiene: A new sp2-graphene-like nanosheet

    Jos´ e AS Laranjeira, Nicolas F Martins, Pablo A Denis, and Julio R Sambrano. Graphenyldiene: A new sp2-graphene-like nanosheet. Carbon Trends, 14:100321, 2024

    2024

  56. [64]

    Density functional theory study on structural and mechanical properties of graphene, t-graphene, and r-graphyne

    R Majidi. Density functional theory study on structural and mechanical properties of graphene, t-graphene, and r-graphyne. Theoretical Chemistry Accounts, 136(9):109, 2017

    2017

  57. [65]

    Biphenylene network as sodium ion battery anode material

    Xin-Wei Chen, Zheng-Zhe Lin, and Xi-Mei Li. Biphenylene network as sodium ion battery anode material. Physical Chemistry Chemical Physics , 25(5):4340–4348, 2023

    2023

  58. [66]

    Irida-graphene: A new 2d carbon allotrope

    ML Pereira Junior, Wiliam Ferreira da Cunha, William Ferreira Giozza, Rafael Timoteo de Sousa Junior, and LA Ribeiro Junior. Irida-graphene: A new 2d carbon allotrope. FlatChem, 37:100469, 2023

    2023

  59. [67]

    Two-dimensional carbon topological in- sulators superior to graphene

    Mingwen Zhao, Wenzheng Dong, and Aizhu Wang. Two-dimensional carbon topological in- sulators superior to graphene. Scientific reports, 3(1):3532, 2013

    2013

  60. [68]

    Effective elastic mechanical properties of single layer graphene sheets

    Fabrizio Scarpa, Sondipon Adhikari, and A Srikantha Phani. Effective elastic mechanical properties of single layer graphene sheets. Nanotechnology, 20(6):065709, 2009

    2009

  61. [69]

    Estimation of young’s modulus of graphene by raman spectroscopy

    Jae-Ung Lee, Duhee Yoon, and Hyeonsik Cheong. Estimation of young’s modulus of graphene by raman spectroscopy. Nano letters , 12(9):4444–4448, 2012

    2012

  62. [70]

    Molecular dynamics insights into mechanical stability, elastic properties, and fracture behavior of photh-graphene

    Qing Peng, Gen Chen, Zeyu Huang, Xue Chen, Ao Li, Xintian Cai, Yuqiang Zhang, Xiao- Jia Chen, and Zhongwei Hu. Molecular dynamics insights into mechanical stability, elastic properties, and fracture behavior of photh-graphene. Materials, 17(19):4740, 2024

    2024

  63. [71]

    Atomistic study on the mechanical properties of hop–graphene under variable strain, temperature, and defect conditions

    Qing Peng, Jiale Li, Xintian Cai, Gen Chen, Zeyu Huang, Lihang Zheng, Hongyang Li, Xiao- Jia Chen, and Zhongwei Hu. Atomistic study on the mechanical properties of hop–graphene under variable strain, temperature, and defect conditions. Nanomaterials, 15(1):31, 2025

    2025

  64. [72]

    Mechanical properties of tpdh-graphene: atomistic aspect

    Qing Peng, Gen Chen, Zeyu Huang, Yuqiang Zhang, Xiaofan Zhang, Xiao-Jia Chen, and Zhongwei Hu. Mechanical properties of tpdh-graphene: atomistic aspect. Physica Scripta , 99(11):115996, 2024

    2024

  65. [73]

    Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study

    Shuoyang Xiao, Jiannan Hao, Tan Shi, Jianfeng Jin, Bin Wu, and Qing Peng. Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study. Nanotechnology, 35(48):485703, 2024

    2024

  66. [74]

    Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study

    LA Ribeiro Junior, ML Pereira Junior, WF Giozza, RM Tromer, and Douglas S Galv˜ ao. Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study. Chemical Physics Letters , 807:140075, 2022

    2022

  67. [75]

    On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study

    ML Pereira, WF Da Cunha, RT De Sousa, GD Amvame Nze, DS Galv˜ ao, and LA Ribeiro. On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study. Nanoscale, 14(8):3200–3211, 2022

    2022

  68. [76]

    On the mechanical properties and thermal stability of a recently synthesized mono- layer amorphous carbon

    Levi C Felix, Raphael M Tromer, Pedro AS Autreto, Luiz A Ribeiro Junior, and Douglas S Galvao. On the mechanical properties and thermal stability of a recently synthesized mono- layer amorphous carbon. The Journal of Physical Chemistry C , 124(27):14855–14860, 2020

    2020

  69. [77]

    Mechanical properties of graphyne

    Steven W Cranford and Markus J Buehler. Mechanical properties of graphyne. Carbon, 49(13):4111–4121, 2011

    2011

  70. [78]

    Hy- drogen storage in li dispersed graphene with stone–wales defects: a first-principles study

    Dongseong Kim, Sangho Lee, Yubin Hwang, Kyung-Han Yun, and Yong-Chae Chung. Hy- drogen storage in li dispersed graphene with stone–wales defects: a first-principles study. International journal of hydrogen energy , 39(25):13189–13194, 2014. 18

    2014

  71. [79]

    Graphite as anode materials: Fundamental mechanism, recent progress and advances

    Hao Zhang, Yang Yang, Dongsheng Ren, Li Wang, and Xiangming He. Graphite as anode materials: Fundamental mechanism, recent progress and advances. Energy Storage Materials, 36:147–170, 2021

    2021

  72. [80]

    Feasibility of lithium storage on graphene and its derivatives.The journal of physical chemistry letters, 4(10):1737–1742, 2013

    Yuanyue Liu, Vasilii I Artyukhov, Mingjie Liu, Avetik R Harutyunyan, and Boris I Yakobson. Feasibility of lithium storage on graphene and its derivatives.The journal of physical chemistry letters, 4(10):1737–1742, 2013. 19

    2013

Pith tools

Reviewed August 10, 2026 · model on record in the stance chip above.