Pith. sign in

REVIEW 2 major objections 4 minor 39 references

Cooperative adsorption and diffusion trapping induced by AlF3 intercalation in graphite

T0 review · 2 major / 4 minor · reviewed 2026-08-08 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read Subsurface AlF3 turns graphite surface into a kinetic trap

desk verdict A plausible coverage-dependent adsorption mechanism with a real finite-size problem; worth refereeing, but the experimental link is oversold. read the letter →

arxiv 2608.05305 v1 pith:NIY32KYG submitted 2026-08-05 cond-mat.mtrl-sci

H. Betancourt-Infante , G. Ruano , F. Bonetto , S. J. Rodríguez-Sotelo This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords graphiteintercalationAlF3adsorptionsurfaceblisterdeformationcooperativediffusionbarrierkinetictrappingdensityfunctionaltheoryAugerelectronspectroscopy
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

The paper sets out to explain the microscopic origin of the two-step, self-limiting uptake of AlF3 on graphite observed in Auger experiments. It claims that the two steps are not independent—surface adsorption and subsurface intercalation are coupled through a feedback loop: once a single AlF3 molecule has intercalated beneath the top graphene layer, it pushes that layer up into a local blister, and the blister converts the surface into a cooperative adsorption center and a kinetic trap. The key evidence is a reversal of coverage dependence: on pristine graphite, adsorption per molecule weakens from −1.035 to −0.830 eV as coverage rises to four molecules, whereas above the blister it strengthens from −0.853 to −1.498 eV, while the diffusion coefficient drops from 6.4×10⁻⁹ to 2.8×10⁻⁹ m²/s at 300 K. The paper concludes that the blister-induced trapping makes further intercalation self-limiting and identifies the intercalant as a stable electronic reservoir that deepens the surface potential landscape. If the picture is right, it turns substrate crystallinity, deposition flux, and defect density into tunable parameters for controlling the adsorption–intercalation balance in carbon-based electrodes.

What carries the argument

The load-bearing object is the intercalation-induced blister: a localized out-of-plane deformation of the top graphene layer, purely elastic, expanding the interlayer spacing from 3.35 Å to 5.07 Å above the molecule and decaying to ~3.56 Å at the cell edges. The paper shows that this curvature, together with intercalation-induced charge redistribution, drives three coupled effects: spontaneous dimerization of surface monomers, cooperative (coverage-strengthening) adsorption energies, and raised diffusion barriers. The electronic mechanism is identified through charge-density differences and Mulliken populations: the intercalated AlF3 maintains a nearly constant charge (~0.96 e) while acting as a reservoir that deepens the surface potential wells, so that above the blister the charge-accumulation regions of four surface molecules merge into one continuous lobe spanning the blister.

What would settle it

Low-temperature STM tracking of individual AlF3 molecules on a graphite surface with a known subsurface intercalant would settle the claim: the model predicts hop times above the blister of ~2.7–5.3 ps for short jumps and ~16.5 ns for the hexagon-crossing jump, versus 1.6–1.8 ps and 55.8 ps on pristine terraces, and a desorption-energy crossover from weakening to strengthening with coverage; observing no such barrier increase or no coverage strengthening would refute it.

Watch

Extended reading notes

Core claim

The central discovery is that a subsurface intercalated AlF3 molecule does not merely expand the graphite lattice; it creates a specific surface condition—a blister—that reverses the sign of the coverage dependence of adsorption and suppresses lateral diffusion. At the DFT-D3 level, with one intercalated AlF3 molecule in a 7×6×1 Bernal graphite supercell, the interlayer spacing expands from 3.35 Å to 5.07 Å above the intercalant and relaxes to ~3.56 Å at the cell edges, with no C–C bond breaking. Adsorption energies per AlF3 molecule on this blistered surface strengthen with coverage (−0.853, −1.171, −1.281, −1.498 eV for n=1–4), while pristine graphite shows monotonic weakening (−1.035 to −0.830 eV); the blistered surface also spontaneously dimerizes monomers that do not dimerize on pristine graphite. Nudged elastic band calculations show diffusion barriers rise from 12.4–103.9 meV on pristine graphite to 25.8–251.0 meV on the blister, reducing the effective 2D diffusion coefficient from 6.4×10⁻⁹ to 2.8×10⁻⁹ m²/s at 300 K, with the ratio growing to ~8 at 100 K. Charge-density difference and Mulliken analysis show the intercalant transfers 0.552 e to graphite, perturbs 61 carbons, and keeps charge transfer per surface molecule 1.7–2.1× higher than pristine at all coverages, with surface molecules' accumulation regions merging into a single lobe at n=4. The paper interprets this as the intercalant acting as a stable electronic reservoir that deepens the surface potential landscape, and proposes that this blister-induced trapping is the mechanism behind the experimentally observed crossover from a fast, defect-gated intercalation component to a slow, substrate-independent adsorption component in the biexponential AES kinetics.

Load-bearing premise

The load-bearing premise is that a single intercalated AlF3 molecule in a periodic 7×6×1 supercell adequately represents an intercalation-conditioned graphite surface, even though the blister deformation does not fully decay before the cell edge (spacings reach ~3.56 Å versus 3.35 Å pristine), leaving image interactions present but unquantified.

Editorial extensions

If this is right

  • The two exponential components in the measured Auger attenuation curves are explained as a fast, defect-gated intercalation channel followed by a slow adsorption channel, with blister trapping preventing further intercalation.
  • Molecular clustering on pristine graphite is ruled out as an independent thermodynamic pathway; dimer formation becomes spontaneous only after a blister exists.
  • The mobility gap between pristine and blistered graphite grows at low temperature, from a factor of 2.3 at 300 K to about 8 at 100 K, so low-temperature experiments maximize the contrast.
  • Preferential AlF3 accumulation around intercalation-induced blisters is predicted, providing a spatial signature to look for in local-probe microscopy.
  • Deposition flux and substrate defect density become tunable parameters for controlling the balance between surface adsorption and interlayer intercalation in AlF3-modified carbon electrodes.

Reading between the lines

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

  • The mechanism is likely not specific to AlF3: any subsurface guest that produces a comparable elastic blister in the top graphene layer should generate similar cooperative adsorption and kinetic trapping, which could be tested computationally for ions such as AlCl4−.
  • Because the blister deformation does not fully decay in the 7×6×1 cell, the 0.2–0.5 eV cooperative-binding differences probably include image contributions; a supercell-size convergence test would either confirm or revise the crossover magnitude.
  • A direct experimental falsification would be measuring the hop time of individual molecules above a known subsurface blister by low-temperature STM and comparing with the predicted ~16.5 ns hexagon-crossing time.
  • The self-limiting picture suggests a design rule: pre-intercalating graphite with AlF3 could intentionally cap further molecular uptake, which could be tested by comparing AlF3 deposition on fresh versus pre-intercalated substrates.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 4 minor

Summary. The paper reports a DFT-D3 study of AlF3 adsorption and diffusion on pristine graphite and on a graphite surface containing a subsurface intercalated AlF3 molecule in a 7×6×1 supercell. The central claim is that the intercalant creates a blister-like deformation that turns the surface into a coverage-activated cooperative adsorption center and a kinetic trap: on the blistered surface, the adsorption energy per molecule strengthens from -0.853 eV at n=1 to -1.498 eV at n=4, whereas on pristine graphite it weakens from -1.035 to -0.830 eV; simultaneously, the P3 diffusion barrier rises from 103.9 to 251.0 meV and the computed 2D diffusion coefficient drops from 6.4×10^-9 to 2.8×10^-9 m^2/s at 300 K. The authors connect these results to a previously reported biexponential AES sorption kinetics and propose a self-limiting intercalation mechanism.

Significance. If the reported crossover is robust, the paper offers a novel and potentially important structure-property relationship for intercalation-induced surface modification in graphite, with direct relevance to AlF3-coated carbon electrodes. The computational work is internally consistent: reproducing Eqs. (2)-(3) from Table 3 gives the stated D values, and the authors compare two clearly defined structural models without fitting parameters to the target kinetics. The paper also tests two explicit hypotheses (molecular clustering vs. intercalation-induced conditioning), which is a methodological strength. However, the central quantitative claim rests on a single supercell size, and the reported elastic deformation does not decay within that cell. This finite-size issue is load-bearing because the cooperative binding and barrier increases are energy differences of 0.2-0.5 eV; without convergence checks, the paper's headline conclusions remain conditional.

major comments (2)
  1. [Section 3.3 and Figure 3] The finite-size convergence of the supercell is not addressed. The interlayer spacing at the supercell edges is reported as ~3.56 Å versus 3.35 Å pristine, indicating that the blister deformation does not fully decay within the 7×6×1 cell. The cooperative adsorption strengthening (n=1: -0.853 eV; n=4: -1.498 eV, Table 2 and Figure 2) and the NEB P3 barrier increase (103.9 to 251.0 meV, Table 3) rely on energy differences of 0.2-0.5 eV. Because the intercalant and the adsorbed molecules interact with periodic images of both the strain field and the intercalant's charge reservoir (0.552 e, Table 4), the claimed crossover from repulsive to cooperative adsorption could be an artifact of the image interactions. I request convergence tests with at least one larger lateral supercell (e.g., 10×10×1 or 12×10×1) for the n=1 and n=4 adsorption energies and for the P3 barrier.
  2. [Equation (3) and Table 3] The effective diffusion coefficient in Eq. (3) sums over the three pathways P1-P3 with one term per pathway, without accounting for the multiplicity of equivalent jump directions on the hexagonal graphite lattice. On a surface with ABAB stacking, each type of jump can occur along several symmetry-equivalent directions; omitting these multiplicities changes D by an integer factor. The claim that Dblister/Dpristine = 2.3 at 300 K depends on this choice. The authors should state the multiplicities used for each pathway and verify that the same multiplicities apply to both the pristine and blistered surfaces; otherwise the reported mobility reduction may be quantitatively incorrect.
minor comments (4)
  1. [Section 3.2] The phrase 'spontaneous formation and adsorption of AlF3 dimers' is contradicted later in the same section by the statement that dimers did not form spontaneously and required manual construction. Please rephrase to describe the investigation of preformed dimer configurations.
  2. [Section 3.5 and Table 4] The text claims that 'the charge on the intercalated Al atom remains essentially constant at ~0.96 e across all surface coverages,' but Table 4 lists only the surface Al charges (qAl) for the blistered-surface rows; the intercalant charge is not reported for n=1-4. Either include these values in Table 4 or qualify the claim as coming from separate analysis.
  3. [Section 3.4] The α and β hollow sites and the precursor P0 are introduced without a structural illustration; adding them to Figure 4's inset would improve clarity, especially since the NEB pathways are described relative to these sites.
  4. [Section 3.1] There is a typo in 'Volmer–Weber' rendered as 'V olmer–Weber'; also, the experimental data in Figure 1 are reproduced from Ref. [17] and this should be stated explicitly in the figure caption, not only in Section 2.1.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: the DFT comparison of pristine vs. blistered graphite is self-contained; experimental context from the authors' prior work is motivational, not load-bearing.

full rationale

The paper's derivation chain is self-contained. Both the pristine and the blistered surface are modeled with the same DFT-D3 method, identical supercells, basis sets, k-point grids, and convergence criteria, and no parameter is fitted to the experimentally observed sorption kinetics. The central adsorption-energy comparison (Eq. 1) and the NEB diffusion barriers (Section 3.4) are computed outputs rather than imposed inputs: the cooperative crossover from weakening to strengthening arises from the calculated energies, and the barrier increases emerge from the relaxed NEB pathways. The only self-citation, Ref. [17], supplies the experimental AES/REELS context and the biexponential fitting used to motivate hypotheses (a) and (b); that interpretation is not re-derived from the DFT data, but neither is it used as a mathematical input that forces the computational results. No equation reduces to another by construction, and no fitted parameter is renamed as a prediction. The finite-size/image-interaction concern raised by the reader is a correctness and convergence issue, not a circularity issue, because the pristine and blistered models are affected symmetrically in method and the conclusion does not depend on reusing the experimental fit as an input.

Assumptions & free parameters 3 free parameters · 5 assumptions · 0 invented entities

No new physical entities are postulated: the blister is a computed elastic deformation and the 'electronic reservoir' is a Mulliken charge analysis, not an invented object. The model inputs an intercalated AlF3 molecule, which is the experimental phenomenon under study. The free parameters listed are literature constants, structural choices, and analysis thresholds rather than results fitted to the target kinetics; notably, no parameter was adjusted to make the computed crossover match the experimental biexponential decay.

free parameters (3)
  • attempt frequency (nu) = 1e12 Hz (from Campbell et al., Ref. [33])
    Sets the absolute jump rates in the Eyring-Kramers expression (Eq. 2) and therefore the absolute diffusivities and residence times. The pivotal 2.3-fold D ratio is insensitive to nu because it cancels in the ratio, but the residence times quoted as evidence of trapping depend linearly on it.
  • initial interlayer separation for the intercalated structure = 6 Angstroms
    The intercalated configuration was built after 'systematically exploring' initial interlayer separations, but only the energetically favorable 6 Angstrom value is reported; the scan itself is not shown, so the robustness of this structural choice to the scan protocol cannot be assessed.
  • Mulliken perturbation threshold = |Delta q_C| > 0.005 e
    Counts of 'perturbed carbons' (N_C from 13 to 89), used as evidence of an extended electronic reservoir, depend on this hand-chosen threshold; the qualitative trend likely survives, but the specific numbers are threshold-dependent.
assumptions (5)
  • domain assumption PBE+DFT-D3(BJ) gives quantitatively reliable AlF3-graphite interaction energies, including the delicate balance between lateral repulsion on pristine graphite and curvature-mediated cooperative binding on the blister.
    Invoked in Section 2.2. The crossover energy differences are 0.2 to 0.5 eV per molecule, within typical DFT-D accuracy limits, and no benchmark against independent calculations or experiments is provided.
  • domain assumption A single intercalant per 7x6x1 supercell with periodic boundaries represents the intercalation-conditioned surface of the experimental system.
    Sections 2.2 and 3.3. The blister has not fully decayed at the cell edge (3.56 Angstroms versus 3.35 Angstroms), so image-interaction contributions are unquantified.
  • domain assumption The fast, substrate-dependent exponential component in the AES attenuation corresponds to intercalation and the slow, substrate-independent one to overlayer accumulation.
    Inherited from Ref. [17] and used throughout Sections 3.1 to 3.4 to map the DFT results onto the experimental kinetics; the paper presents no independent test of this decomposition.
  • domain assumption Mulliken population charges provide reliable relative charge-transfer trends for this system despite basis-set dependence.
    Section 3.5 acknowledges the basis-set dependence and restricts the discussion to relative trends, but the charge-reservoir interpretation rests on these trends.
  • standard math Eyring-Kramers transition state theory with a coverage-independent attempt frequency describes AlF3 surface hops on graphite.
    Section 3.4, Eqs. (2)-(3). Standard TST, but the 2D random-walk expression sums only forward rates over three pathways, which is an idealization of the actual kinetic network.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Cooperative adsorption and diffusion trapping induced by AlF3 intercalation in graphite." pith.science (2026). https://pith.science/paper/NIY32KYG

@misc{pith2026260805305,
  author       = {Pith},
  title        = {Pith review of: Cooperative adsorption and diffusion trapping induced by AlF3 intercalation in graphite},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/NIY32KYG}},
  note         = {Machine review of arXiv:2608.05305}
}
read the original abstract

Graphite's structural and electronic response to molecular intercalation is central to its performance as a carbon-based electrode material, yet the microscopic coupling between subsurface intercalation and surface adsorption remains poorly understood. We present a first-principles investigation of AlF3 adsorption and intercalation in graphite to explain the microscopic origin of a recently observed two-step self-limiting sorption mechanism. Using density functional theory (DFT-D3), we show that a single intercalated AlF3 molecule locally transforms the structure, electronic properties, and diffusion behavior of graphite through a blister-like surface deformation. Comparing pristine graphite with a graphite surface containing a subsurface intercalated molecule, coverage-dependent adsorption energetics reveal a crossover from repulsive lateral interactions to cooperative binding above the blister, driven by local curvature and intercalation-induced charge redistribution. Diffusion-barrier calculations show that the blister simultaneously acts as a kinetic trap, raising diffusion barriers and transitioning surface mobility from a quasi-barrierless to a thermally activated regime. Charge-density difference and Mulliken population analyses identify the intercalant as a stable electronic reservoir that deepens the surface potential landscape, kinetically immobilizing adsorbed species. Together, these results establish a structure-property relationship for intercalation-induced deformation in graphite, offering a quantitative framework for controlling intercalation efficiency in carbon-based energy storage and conversion systems.

Figures

Figures reproduced from arXiv: 2608.05305 by the authors.

Figure 1
Figure 1. Normalized intensity of C KLL as a function of deposition time for lower (blue squares, LD) and higher (dark [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Crossover from repulsive to cooperative adsorption. Top panel: evolution of adsorption energy per AlF [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. Intercalation-induced blister formation and saturation in graphite. (a) Side view of the optimized AlF [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figures from the paper (4 more)
Figure 4
Figure 4. Figure 4: NEB energy profiles for AlF3 surface diffusion on (a) pristine graphite and (b) blistered graphite, computed with a fully relaxed substrate. Each panel shows Erel as a function of NEB image index for paths P1–P3. Energy profiles are shifted so that the global minimum c…
Figure 5
Figure 5. Figure 5: Kinetic analysis of AlF3 surface diffusion with fully relaxed substrate. (a) Arrhenius plot (ln k vs. 1000/T) for pristine graphite (blue, E ‡ min = 12.4 meV, E‡ max = 103.9 meV) and blistered graphite (gray, E ‡ min = 25.8 meV, E‡ max = 251.0 meV). Solid lines indicat…
Figure 6
Figure 6. Figure 6: Charge density difference ∆ρ (Eq. 4) for AlF3 adsorption on (a) pristine graphite n = 1, (b) blistered graphite n = 1, (c) pristine graphite n = 4, and (d) blistered graphite n = 4. Each panel shows a side view (left) and top view (right). Blue isosurfaces (∆ρ = +0.001…
Figure 7
Figure 7. Figure 7: Charge transfer per AlF3 unit (CT/AlF3) as a function of molecular coverage for pristine graphite (blue pentagons, "without blister") and blistered graphite (grey circles, "with blister"). Lilac-centered circles indicate dimeric configurations on the pristine surface. …

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

39 extracted references · 39 canonical work pages

  1. [17]

    H. S. Betancourt, S. Montoro, A. E. Candia, S. J. Rodríguez, M. C. G. Passeggi, R. A. Vidal, G. Ruano, and F. J. Bonetto. Kinetic and spectroscopic analysis of AlF 3 film growth on graphitic substrates: Flux and microstructure effects on intercalation and surface adsorption.Surf. Interfaces, 89:109142, 2026. 13 APREPRINT- AUGUST7, 2026

    work page 2026

  2. [1]

    M. S. Dresselhaus and G. Dresselhaus. Intercalation compounds of graphite.Adv. Phys., 51(1):1–186, 2002

    work page 2002

  3. [2]

    G. Wang, M. Yu, and X. Feng. Carbon materials for ion-intercalation involved rechargeable battery technologies. Chem. Soc. Rev., 50(4):2388–2443, 2021

    work page 2021

  4. [3]

    Enoki, M

    T. Enoki, M. Suzuki, and M. Endo.Graphite Intercalation Compounds and Applications. Oxford University Press, 2003

    work page 2003

  5. [4]

    Yivlialin, G

    R. Yivlialin, G. Bussetti, L. Brambilla, C. Castiglioni, M. Tommasini, L. Duò, M. Passoni, M. Ghidelli, C. S. Casari, and A. Li Bassi. Microscopic analysis of the different perchlorate anions intercalation stages of graphite. The Journal of Physical Chemistry C, 121(26):14246–14253, 2017

    work page 2017

  6. [5]

    Bouaamlat, A

    H. Bouaamlat, A. P. Seitsonen, G. Bussetti, R. Yivlialin, S. De Rosa, P. Branchini, and L. Tortora. Nano-protrusions in intercalated graphite: understanding the structural and electronic effects through DFT.Phys. Chem. Chem. Phys., 26(16):12269–12281, 2024

    work page 2024

  7. [6]

    Bhauriyal, A

    P. Bhauriyal, A. Mahata, and B. Pathak. The staging mechanism of AlCl− 4 intercalation in a graphite electrode for an aluminium-ion battery.Phys. Chem. Chem. Phys., 19:7980–7989, 2017

    work page 2017

  8. [7]

    Zhang, Y

    Y . Zhang, Y . Fu, Y . Lv, Z. Song, L. Gan, and M. Liu. Carbonyl-rich organic cathodes for advanced aqueous batteries: progress and perspectives.Chem. Commun., 61(76):14611–14624, 2025

    work page 2025

Show all 39 references
  1. [8]

    M. S. Whittingham. Lithium batteries and cathode materials.Chem. Rev., 104(10):4271–4302, 2004

    2004

  2. [9]

    Y . Liu, B. V . Merinov, and W. A. Goddard III. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals.Proc. Natl. Acad. Sci., 113(14):3735–3739, 2016

    2016

  3. [10]

    Y . He, Y . Dong, Y . Zhang, Y . Li, and H. Li. Graphene nano-blister in graphite for future cathode in dual-ion batteries: Fundamentals, advances, and prospects.Adv. Sci., 10(15):e2207426, 2023

    2023

  4. [11]

    Filoni, B

    C. Filoni, B. Shirzadi, M. Menegazzo, E. Martinelli, C. Di Natale, A. Li Bassi, L. Magagnin, L. Duò, and G. Bussetti. Compared EC-AFM analysis of laser-induced graphene and graphite electrodes in sulfuric acid electrolyte.Molecules, 26(23):7333, 2021

    2021

  5. [12]

    M. C. Lin, M. Gong, B. Lu, Y . Wu, D. Y . Wang, M. Guan, et al. An ultrafast rechargeable aluminium-ion battery. Nature, 520(7547):324–328, 2015

    2015

  6. [13]

    G. A. Elia, K. Marquardt, K. Hoeppner, S. Fantini, R. Lin, E. Knipping, et al. An overview and future perspectives of aluminum batteries.Adv. Mater ., 28(35):7564–7579, 2016

    2016

  7. [14]

    G. Xu, Y . Ding, F. Bai, Y . Zhang, J. Yin, and C. Chen. AlF3-modified carbon anodes for aluminum electrolysis: Oxidation resistance and microstructural evolution.Inorganics, 13(5):165, 2025

    2025

  8. [15]

    G. R. Li, X. Feng, Y . Ding, S. H. Ye, and X. P. Gao. AlF3-coated Li(Li0.17Ni0.25Mn0.58)O2 as cathode material for Li-ion batteries.Electrochim. Acta, 78:308–315, 2012

    2012

  9. [16]

    F. Ding, W. Xu, D. Choi, W. Wang, X. Li, M. H. Engelhard, X. Chen, Z. Yang, and J.-G. Zhang. Enhanced performance of graphite anode materials by AlF3 coating for lithium-ion batteries.J. Mater . Chem., 22(25):12745– 12751, 2012

    2012

  10. [18]

    S. J. Rodríguez, A. E. Candia, M. C. G. Passeggi, Jr., E. A. Albanesi, and G. D. Ruano. A theoretical study on the intercalation and diffusion of AlF3 in graphite.Phys. Chem. Chem. Phys., 23(34):19579–19589, 2021

    2021

  11. [19]

    A. E. Candia, S. J. Rodríguez, E. A. Albanesi, G. Bernardi, D. Fregenal, G. E. Zampieri, M. C. G. Passeggi, and G. Ruano. Aluminum fluoride intercalation in graphite for rechargeable batteries design.Carbon, 186:724–736, 2022

    2022

  12. [20]

    Rodríguez, I

    S. Rodríguez, I. Stankovic, M. C. Passeggi, Jr., E. A. Albanesi, and G. D. Ruano. Study of in-plane and interlayer interactions during aluminum fluoride intercalation in graphite.ACS Appl. Nano Mater ., 6(9):10045–10057, 2023

    2023

  13. [21]

    Y . Tang, H. Zhang, Z. Shen, M. Zhao, Y . Li, and X. Dai. The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study.RSC Adv., 7(53):33208–33218, 2017

    2017

  14. [22]

    Gervilla, M

    V . Gervilla, M. Zarshenas, D. G. Sangiovanni, and K. Sarakinos. Anomalous versus normal room-temperature diffusion of metal adatoms on graphene.J. Phys. Chem. Lett., 11(21):8930–8936, 2020

    2020

  15. [23]

    T. Ozaki. Variationally optimized atomic orbitals for large-scale electronic structures.Phys. Rev. B, 67(15):155108, 2003

    2003

  16. [24]

    J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple.Phys. Rev. Lett., 77(18):3865–3868, 1996

    1996

  17. [25]

    Grimme, J

    S. Grimme, J. Antony, S. Ehrlich, and H. Krieg. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.J. Chem. Phys., 132:154104, 2010

    2010

  18. [26]

    Grimme, S

    S. Grimme, S. Ehrlich, and L. Goerigk. Effect of the damping function in dispersion corrected density functional theory.J. Comput. Chem., 32:1456–1465, 2011

    2011

  19. [27]

    Björkman, A

    T. Björkman, A. Gulans, A. V . Krasheninnikov, and R. M. Nieminen. van der Waals bonding in layered compounds from advanced density-functional first-principles calculations.Phys. Rev. Lett., 108(23):235502, 2012

    2012

  20. [28]

    Henkelman, B

    G. Henkelman, B. P. Uberuaga, and H. Jónsson. A climbing image nudged elastic band method for finding saddle points and minimum energy paths.J. Chem. Phys., 113:9901–9904, 2000

    2000

  21. [29]

    Ruano, J

    G. Ruano, J. C. Moreno-López, M. C. G. Passeggi, Jr., R. A. Vidal, J. Ferrón, M. A. Niño, R. Miranda, and J. J. de Miguel. Morphology and thermal stability of AlF 3 thin films grown on Cu(100).Surf. Sci., 606:573–579, 2012

    2012

  22. [30]

    R. A. Vidal and J. Ferrón. A detailed Auger electron spectroscopy study of the first stages of the growth of C60 thin films.J. Phys. D: Appl. Phys., 48(43):435302, 2015

    2015

  23. [31]

    A. E. Candia, L. Gómez, R. A. Vidal, J. Ferrón, and M. C. G. Passeggi, Jr. An STM and Monte Carlo study of the AlF3 thin film growth on Cu(111).J. Phys. D: Appl. Phys., 48(26):265305, 2015

    2015

  24. [32]

    Pomiro, A

    F. Pomiro, A. E. Candia, S. M. Montoro, M. C. G. Passeggi, Jr., G. Ruano, and J. Ferrón. Iron nanoparticle generation by He+ ion bombardment.J. Phys. Chem. C, 121(46):26117–26124, 2017

    2017

  25. [33]

    C. T. Campbell, L. Arnadóttir, and J. R. Sellers. Kinetic prefactors of reactions on solid surfaces.Z. Phys. Chem., 227(9-11):1435–1454, 2012

    2012

  26. [34]

    Kevin T. Chan, J. B. Neaton, and Marvin L. Cohen. First-principles study of metal adatom adsorption on graphene. Physical Review B, 77(23):235430, 2008

    2008

  27. [35]

    Deshlahra, J

    P. Deshlahra, J. Conway, E. E. Wolf, and W. F. Schneider. Influence of dipole–dipole interactions on coverage- dependent adsorption: CO and NO on Pt(111).Langmuir, 28(22):8408–8417, 2012

    2012

  28. [36]

    Ala-Nissila, R

    T. Ala-Nissila, R. Ferrando, and S. C. Ying. Collective and single particle diffusion on surfaces.Adv. Phys., 51(3):949–1078, 2002

    2002

  29. [37]

    Tachikawa, Y

    H. Tachikawa, Y . Izumi, T. Iyama, S. Abe, and I. Watanabe. Aluminum-doping effects on the electronic states of graphene nanoflake: diffusion and hydrogen storage mechanism.Nanomaterials, 13(14):2046, 2023

    2023

  30. [38]

    V . M. Pereira and A. H. Castro Neto. Strain engineering of graphene’s electronic structure.Phys. Rev. Lett., 103:046801, 2009

    2009

  31. [39]

    Khestanova, F

    E. Khestanova, F. Guinea, L. Fumagalli, A. K. Geim, and I. V . Grigorieva. Universal shape and pressure inside bubbles appearing in van der Waals heterostructures.Nat. Commun., 7:12587, 2016. 14

    2016

Pith tools

Reviewed August 8, 2026 · model on record in the stance chip above.