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REVIEW 3 major objections 5 minor 68 references

Influence of conjugated structure for tunable molecular plasmons in peropyrene and its derivatives

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

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Pith's one-line read The paper claims that the longitudinal dipole plasmonic resonance of peropyrene is controlled by its conjugated π-electron structure: nitrogen substitution keeps the conjugation intact and blueshifts the resonance, oxygen substitution…

desk verdict A competent application study where peropyrene is run through standard PI/GPI/TCM descriptors for the first time; the relative doping trends hold up, but the absolute plasmon label on S1 needs sharper benchmarking claims. read the letter →

arxiv 2501.11802 v1 pith:IG7AH7MS submitted 2025-01-21 cond-mat.mes-hall physics.optics

Haoran Liu , Nan Gao , Yurui Fang This is my paper · ORCID
classification cond-mat.mes-hallphysics.optics
keywords molecularplasmonperopyreneconjugatedstructuretime-dependentdensityfunctionaltheoryplasmonicityindextransitioncontributionmapchargedopingpolycyclicaromatichydrocarbons
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 tries to establish that in peropyrene, a small polycyclic aromatic hydrocarbon, the longitudinal dipole plasmon resonance is controlled by the molecule's conjugated π-electron structure rather than by the atoms' elemental identity alone. It argues that nitrogen substitution at the ends preserves the conjugated framework and only slightly blueshifts the resonance, while co-doping with oxygen breaks π delocalization, lowering the number of electrons that oscillate and thereby red-shifting the resonance and cutting its intensity. It also argues that adding or removing charges modifies the conjugated structure and moves the resonance in ways that depend on which derivative is doped. A sympathetic reader would care because this gives a chemical design rule for molecular plasmonic devices: choose substituents that preserve or break conjugation to set the frequency, strength, and spatial field enhancement of the plasmon.

What carries the argument

The central object is the longitudinal dipole plasmonic resonance of peropyrene, assigned by three descriptors: the plasmonicity index (PI), a count of how much the excitation involves deexcitation relative to a single-electron transition; the generalized plasmonicity index (GPI), the Coulomb self-energy of the transition density divided by a damping width; and transition contribution maps (TCMs), which show which occupied-to-unoccupied orbital transitions build an excited state and whether their energy differences match the excitation energy. The paper also uses the electron localization function restricted to π orbitals (ELF-π) to visualize whether conjugation is preserved or disrupted. These tools together identify which excited states are collective oscillations and connect the degree of π delocalization to the resonance peak's energy, intensity, and field distribution.

What would settle it

A calculation of the three molecules' absorption spectra with a range-separated hybrid functional, or a measurement of those spectra in solution, would settle the claim: the predicted trend is a slight blueshift for nitrogen substitution, a clear redshift and intensity drop for oxygen substitution, and a monotonic redshift with charge doping for peropyrene and peropyrene-N; if the oxygen-doped peak is not red-shifted and weaker, the conjugation-control story fails.

Watch

Extended reading notes

Core claim

On the paper's own terms, the central discovery is that the valence electrons taking part in the longitudinal dipole plasmonic oscillation of peropyrene are predominantly π-conjugated electrons, so anything that alters the π-conjugated structure directly alters the plasmon. Nitrogen substitution leaves the conjugated structure essentially intact, so peropyrene-N keeps a similar absorption peak with only a slight blueshift caused by a small geometric contraction. Oxygen substitution disrupts the conjugated structure, so peropyrene-O has a significantly weaker absorption peak and a red-shifted resonance energy because fewer valence electrons participate in the collective oscillation. Charge doping acts through the same channel: it changes the degree of π-electron delocalization, moving the resonance in different directions for peropyrene and peropyrene-N versus peropyrene-O. The paper further claims that these changes in conjugated structure change the electron oscillation mode and therefore where the local field enhancement is strongest (molecular center for peropyrene and peropyrene-N, molecular edge for peropyrene-O).

Load-bearing premise

The central story assumes that the plasmonicity index, generalized plasmonicity index, and transition contribution maps correctly tell collective plasmon oscillations apart from strongly correlated single-particle transitions in small molecules like peropyrene; if those descriptors mislabel a single-particle transition as a plasmon (or vice versa), the claim that the conjugated structure controls a collective oscillation would not follow.

Editorial extensions

If this is right

  • Substituent engineering that preserves π conjugation (like nitrogen at the ends) can shift a molecular plasmon's resonance without drastically weakening it, offering a mild blue-tuning knob.
  • Substituents that break π delocalization (like oxygen) provide a strong red-tuning knob at the cost of peak intensity and field-enhancement strength.
  • Charge doping of peropyrene and peropyrene-N gives a gradual red-shift of the longitudinal dipole resonance with increasing doping level, a broad tuning range useful for electrochromic devices.
  • The same resonance can be dark (zero oscillator strength) yet plasmonic, as with the $S_9$ mode, so identifying molecular plasmons requires multidimensional analysis rather than looking only at transition density or absorption strength.

Reading between the lines

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

  • If the conjugation-preservation rule is general, then other polycyclic aromatic frameworks, such as larger peropyrene homologues or acenes, should show the same directionality: substituents that preserve delocalization shift the resonance only mildly, while conjugation-breaking substituents produce red-shifts with intensity loss.
  • The paper's field-enhancement maps suggest a testable design target: asymmetric doping could move the hot spot from the molecular center to the edges, which would matter for placing a reaction site or a second molecule at the maximum field.
  • A direct experimental check would be to measure the absorption spectra of peropyrene and its N/O-doped derivatives in an electrochromic gel; the predicted ordering (peropyrene-N slightly blue of peropyrene, peropyrene-O red and weak) should be visible if the computational assignment holds.
  • Because the PI, GPI, and TCM criteria were imported from larger systems, the same molecules could be re-examined with an independent plasmonicity diagnostic to see whether the $S_1$ assignment survives a change in method.
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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

3 major / 5 minor

Summary. The paper studies the optical excitations of peropyrene and two derivatives (peropyrene-N and peropyrene-O) using LR-TDDFT and RT-TDDFT with the PBE functional. The authors identify the main low-energy absorption peak as a longitudinal dipole molecular plasmon by applying the plasmonicity index (PI), the generalized plasmonicity index (GPI, here reported as E_plas), and transition contribution maps (TCMs). They argue that nitrogen substitution preserves the conjugated pi system and causes a slight blueshift, while oxygen substitution disrupts conjugation, reduces the number of participating valence electrons, and redshifts and weakens the resonance. They further show that charge doping tunes the resonance energy and that the trends differ between peropyrene/peropyrene-N and peropyrene-O, correlating with ELF-pi delocalization changes. The paper concludes that conjugated structure controls molecular plasmonic resonance and field enhancement.

Significance. If the plasmonic assignment is correct, the work provides a useful design rule for tuning molecular plasmons through heteroatom substitution and charge doping, and it demonstrates a multi-descriptor (PI, GPI, TCM, ELF-pi) workflow for small PAHs. The study has strengths: it combines two independent TDDFT implementations (Gaussian16 and GPAW), includes both LR and RT propagation, and reports qualitative agreement between them; it explicitly identifies the need for multi-dimensional analysis rather than relying on a single transition density. The main significance hinges on the reliability of the PI/GPI/TCM criteria to classify S1 (and analogous states) as collective plasmons rather than strongly correlated single-particle excitations; this point is not independently benchmarked for peropyrene, so the central claim carries a correctness risk that should be addressed before publication.

major comments (3)
  1. [Section 3.1, Figure 2 and Eqs. (1)-(6)] The classification of S1 (peropyrene), S3 (peropyrene-O), and related states as longitudinal dipole plasmons rests entirely on PBE-based PI, GPI, and TCM descriptors that are not benchmarked for peropyrene or its derivatives. PBE's known self-interaction error can over-delocalize pi electrons and may inflate the deexcitation coefficients Y in Eq. (2), increasing N and PI, and can also affect the TCM halo position. Since the central claim that conjugation controls a genuine collective plasmon depends on S1 being collective rather than a bright single-particle exciton, the manuscript should validate the assignment with a higher-level method (e.g., hybrid functional, BSE/GW, or coupled-cluster) or against experimental absorption spectra. The manuscript's own caveat in Section 3.3 that "the absorption spectra are influenced by the computational methods employed" is applied only to electrochromic colors, not to the plasmonic classification, and therefore does not address this concern.
  2. [Section 2.1, Eqs. (4)-(5)] The replacement of GPI by E_plas is justified by assuming a constant damping energy Gamma for all excitations. This is a free parameter, and the paper does not test whether the qualitative conclusions (e.g., which states have 'high' or 'low' GPI) are robust to the value of Gamma. Since the paper explicitly states it reports E_plas "referring to them as GPI values for brevity," the absolute criterion for calling a state plasmonic (GPI > 1 in the original formulation) is effectively bypassed. The authors should either specify the threshold they use for E_plas or show that the assignment of S1, S3, etc., as plasmonic is insensitive to the choice of Gamma within a reasonable range.
  3. [Section 3.2, Figures 3a-3e] The explanation for the reduced absorption peak intensity in peropyrene-O attributes the decrease to a reduction in the number of valence electrons participating in the collective oscillation. However, the paper does not directly quantify this number: Eq. (2) defines N as the number of excited electrons, and PI is a monotonic function of N, but the manuscript never reports N or PI values for the longitudinal modes of the three neutral molecules. The ELF-pi maps in Figures 3c-3e show localization differences, but they are not converted into a quantitative measure of participating electrons. Without this quantitative link, the narrative that oxygen doping 'reduces the valence electrons participating in the plasmonic excitations' remains qualitative and should be supported by reporting N or a related integrated quantity for each molecule.
minor comments (5)
  1. [Introduction, paragraph 2] There is a typo in 'tuexcitations' where the word should be split as 'the excitations.'
  2. [Section 3.2, paragraph after Figure 4] The phrase 'the electron oscillation modes practicing in the plasmonic excitation' should read 'participating in the plasmonic excitation'.
  3. [Section 3.1, Figure 1 caption] The caption uses 'inserts' while the text uses 'insets'; please unify the terminology and ensure that the red and purple circle markings described in the caption are clearly visible in the figure.
  4. [Section 2.1, Eq. (3)] The notation 'N𝑠𝑖𝑛𝑔𝑙𝑒' mixes a Unicode character with Latin text; please typeset it as N_single or a similar standard form.
  5. [References] Reference [55] is incomplete in the reference list; the full citation for Multiwfn (Lu, T.; Chen, F. J. Comput. Chem. 2012, 33, 580-592) should be provided.

Circularity Check

0 steps flagged · score 0.0 of 10

No circular steps: the PI/GPI/TCM descriptors are external criteria applied to first-principles TDDFT outputs, and no target resonance property is fitted or defined from the paper's conclusions.

full rationale

The derivation chain is: build peropyrene and its N/O-substituted derivatives, run LR-TDDFT and RT-TDDFT, compute PI (Eqs. 1-2), E_plas reported as GPI (Eqs. 4-5), and TCM (Eq. 6), then classify excited states and interpret substitution/doping trends. No parameter is fitted to the absorption-peak energies, intensities, or charge-doping shifts that are later explained; those are direct outputs of the TDDFT calculations. The PI>1 and TCM-halo criteria are imported from independent literature (refs. 18, 24, 25, 26) and are not defined in terms of peropyrene's target resonances. The substitution of E_plas for GPI is explicitly justified by a constant broadening parameter Gamma, making the two quantities proportional rather than constructed to match a conclusion. The ELF-pi maps provide a separate ground-state descriptor of conjugation, so the causal narrative linking conjugation to peak shifts is an interpretation of independent computed quantities, not an equation that identifies the conclusion with an input. The manuscript's caveat that computed spectra depend on the computational method (Sec. 3.3) is a robustness concern, not circularity. The only self-citation of a coauthor (ref. 37, supporting a statement about separated KS states) is peripheral and not load-bearing for the central claim. No circular step can be exhibited.

Assumptions & free parameters 1 free parameters · 4 assumptions · 0 invented entities

The calculations rest entirely on standard DFT/TDDFT machinery and descriptor definitions from cited work; no new entities are introduced. The only hand-set parameter with physical meaning is the 0.20 eV damping width used to broaden RT-TDDFT spectra, which affects the reported Eplas/GPI magnitudes but not the qualitative trends.

free parameters (1)
  • Gaussian damping width Gamma = 0.20 eV
    Chosen by hand for RT-TDDFT spectral broadening; affects the reported Eplas/GPI magnitudes but not the qualitative trends.
assumptions (4)
  • domain assumption Time-dependent density functional theory in the adiabatic PBE approximation correctly captures the relevant collective and single-particle excitations of these molecules.
    Invoked throughout Sections 2.1 and 2.2 as the computational foundation; no benchmark against higher-level methods or experiment is provided.
  • domain assumption PI > 1 and large Eplas/Γ, together with TCM patterns, are valid criteria for classifying an excitation as plasmonic.
    Used in Section 3.1 to identify S1, S9, and other states as plasmons; these criteria are imported from refs 24-26 without independent validation for peropyrene.
  • domain assumption A common damping energy Γ for all transitions is assumed, so Eplas can be reported as a proxy for GPI.
    Stated after Equation (4) in Section 2.1; if Γ varied between states, the reported GPI ranking could change.
  • domain assumption ELF-pi bifurcation values measure the degree of pi-electron delocalization and conjugation strength.
    Used in Section 3.2 and Table 1 to link charge doping to resonance shifts; this interpretation comes from refs 65 and 68.

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Cite this review

Pith. "Pith review of Influence of conjugated structure for tunable molecular plasmons in peropyrene and its derivatives." pith.science (2026). https://pith.science/paper/IG7AH7MS

@misc{pith2026250111802,
  author       = {Pith},
  title        = {Pith review of: Influence of conjugated structure for tunable molecular plasmons in peropyrene and its derivatives},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/IG7AH7MS}},
  note         = {Machine review of arXiv:2501.11802}
}
read the original abstract

Advances in research have sparked an increasing curiosity in understanding the plasmonic excitation properties of molecular-scale systems. Polycyclic aromatic hydrocarbons, as the fundamental building blocks of graphene, have been documented to possess plasmonic properties through experimental observations, making them prime candidates for investigation. By doping different elements, the conjugated structure of the molecule can be altered. In this study, the plasmonic excitation properties influenced by conjugated structures in peropyrene and its derivatives are investigated through first-principles calculations that combine the plasmonicity index, generalized plasmonicity index and transition contribution maps. For molecular plasmonic excitation, the conjugated structure can influence the oscillation modes of valence electrons, which is pivotal in yielding distinct field enhancement characteristics. Furthermore, charge doping can lead to a certain degree of alteration in the conjugated structures, and the doping of elements will result in varying degrees of such alteration, thereby initiating different trends in the evolution of plasmonic resonance. This further enhances the tunability of molecular plasmonic resonance. The results provide novel insights into the development and utilization of molecular plasmonic devices in practical applications.

Figures

Figures reproduced from arXiv: 2501.11802 by the authors.

Figure 5
Figure 5. Absorption spectra and plasmonic properties of (a) peropyrene, (b) peropyrene-N and (c) peropyrene-O under charge doping. The spectra, from bottom to top, correspond to doping levels ranging from two additional electrons to two additional holes. The ELF- values at distinct bifurcation points, indicated by the arrows in Figure 3e, under various charge doping conditions are provided in [PITH_FULL_IMAGE:figures/full_… view at source ↗

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Works this paper leans on

68 extracted references · 47 canonical work pages

  1. [1]

    and Hecht, B

    Novotny, L. and Hecht, B. Principles of Nano-Optics. 2 edn, (Cambridge University Press, 2012)

    work page 2012

  2. [2]

    Maier, S. A. in Plasmonics: Fundamentals and Applications (ed Stefan A. Maier) Ch. Chapter 5, 65-88 (Springer US, 2007). 16

    work page 2007

  3. [3]

    Hunt, L. B. The true story of Purple of Cassius. Gold Bulletin 9, 134-139, doi:10.1007/bf03215423 (1976)

    work page doi:10.1007/bf03215423 1976

  4. [4]

    Kazuma, E., Jung, J., Ueba, H. et al. Real-space and real -time observation of a plasmon -induced chemical reaction of a single molecule. Science 360, 521-525, doi:10.1126/science.aao0872 (2018)

    work page doi:10.1126/science.aao0872 2018

  5. [5]

    Vanzan, M., Gil, G., Castaldo, D. et al. Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover. Nano Letters 23, 2719-2725, doi:10.1021/acs.nanolett.3c00013 (2023)

    doi:10.1021/acs.nanolett.3c00013 2023

  6. [6]

    B., Saidi, W

    Chu, W. B., Saidi, W. A. and Prezhdo, O. V . Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis:Nonadiabatic Molecular Dynamics with Machine Learning. Acs Nano 14, 10608-10615, doi:10.1021/acsnano.0c04736 (2020)

    work page doi:10.1021/acsnano.0c04736 2020

  7. [7]

    S., McEnery, K

    Tame, M. S., McEnery, K. R., Özdemir, S. K. et al. Quantum plasmonics. Nature Physics 9, 329- 340, doi:10.1038/Nphys2615 (2013)

    doi:10.1038/nphys2615 2013

  8. [8]

    K., Liu, J

    Zhou, Z. K., Liu, J. F., Bao, Y . J. et al. Quantum plasmonics get applied. Progress in Quantum Electronics 65, 1-20, doi:10.1016/j.pquantelec.2019.04.002 (2019)

    work page doi:10.1016/j.pquantelec.2019.04.002 2019

Show all 68 references
  1. [9]

    Stamatopoulou, P. E. and Tserkezis, C. Finite -size and quantum effects in plasmonics: manifestations and theoretical modelling [Invited]. Optical Materials Express 12, 1869 -1893, doi:10.1364/Ome.456407 (2022)

    2022 doi

  2. [10]

    P., Shegai, T., Erhart, P

    Rossi, T. P., Shegai, T., Erhart, P. et al. Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling. Nat Commun 10, 3336, doi:10.1038/s41467-019-11315-5 (2019)

    2019 doi

  3. [11]

    P., Antosiewicz, T

    Fojt, J., Rossi, T. P., Antosiewicz, T. J. et al. Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling. Journal of Chemical Physics 154, 094109, doi:10.1063/5.0037853 (2021)

    2021 doi

  4. [12]

    Medves, M., Toffoli, D., Stener, M. et al. Coupling between Plasmonic and Molecular Excitations: TDDFT Investigation of an Ag-Nanorod/BODIPY–Dye Interaction. The Journal of Physical Chemistry A 126, 5890-5899, doi:10.1021/acs.jpca.2c04168 (2022)

    2022 doi

  5. [13]

    Kuisma, M., Rousseaux, B., Czajkowski, K. M. et al. Ultrastrong Coupling of a Single Molecule to a P lasmonic Nanocavity: A First -Principles Study. ACS Photonics 9, 1065 -1077, doi:10.1021/acsphotonics.2c00066 (2022)

    2022 doi

  6. [14]

    and Antosiewicz, T

    Kluczyk-Korch, K. and Antosiewicz, T. J. Hot carrier generation in a strongly coupled molecule – plasmonic nanoparticle system. Nanophotonics 12, 1711-1722, doi:10.1515/nanoph-2022-0700 (2023)

    2023 doi

  7. [15]

    Bancerek, M., Fojt, J., Erhart, P. et al. Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties. The Journal of Physical Chemistry C 128, 9749-9757, doi:10.1021/acs.jpcc.4c02200 (2024)

    2024 doi

  8. [16]

    Zaier, R., Bancerek, M., Kluczyk-Korch, K. et al. Influence of molecular structure on the coupling strength to a plasmonic nanoparticle and hot carrier generation. Nanoscale, doi:10.1039/d4nr01198h (2024)

    2024 doi

  9. [17]

    M., Silverstein, D

    Morton, S. M., Silverstein, D. W. and Jensen, L. Theoretical Studies of Plasmonics using Electronic Structure Methods. Chemical Reviews 111, 3962-3994, doi:10.1021/cr100265f (2011)

    2011 doi

  10. [18]

    and Jacob, C

    Bernadotte, S., Evers, F. and Jacob, C. R. Plasmons in Molecules. J Phys Chem C 117, 1863-1878, doi:10.1021/jp3113073 (2013)

    2013 doi

  11. [19]

    M., Schirmer, J., Jacob, C

    Krauter, C. M., Schirmer, J., Jacob, C. R. et al. Plasmons in molecules: microscopic characterization based on orbital transitions and momentum conservation. J Chem Phys 141, 104101, doi:10.1063/1.4894266 (2014)

    2014 doi

  12. [20]

    M., Bernadotte, S., Jacob, C

    Krauter, C. M., Bernadotte, S., Jacob, C. R. et al. Identification of Plasmons in Molecules with Scaled Ab Initio Approaches. J Phys Chem C 119, 24564-24573, doi:10.1021/acs.jpcc.5b07659 (2015)

    2015 doi

  13. [21]

    Baseggio, O., De Vetta, M., Fronzoni, G. et al. Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large -Scale Systems. J Phys Chem C 120, 12773 -12782, doi:10.1021/acs.jpcc.6b04709 (2016). 17

    2016 doi

  14. [22]

    Casanova, D., Matxain, J. M. and Ugalde, J. M. Plasmonic Resonances in the Al13 – Cluster: Quantification and Origin of Exciton Collectivity. The Journal of Physical Chemistry C 120, 12742- 12750, doi:10.1021/acs.jpcc.6b03210 (2016)

    2016 doi

  15. [23]

    Bursi, L., Calzolari, A., Corni, S. et al. Quantifying the Plasmonic Character of Optical Excitations in Nanostructures. Acs Photonics 3, 520-525, doi:10.1021/acsphotonics.5b00688 (2016)

    2016 doi

  16. [24]

    Zhang, R., Bursi, L., Cox, J. D. et al. How To Identify Plasmons from the Optical Response of Nanostructures. ACS Nano 11, 7321-7335, doi:10.1021/acsnano.7b03421 (2017)

    2017 doi

  17. [25]

    P., Kuisma, M., Puska, M

    Rossi, T. P., Kuisma, M., Puska, M. J. et al. Kohn-Sham Decomposition in Real -Time Time- Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations. J Chem Theory Comput 13, 4779-4790, doi:10.1021/acs.jctc.7b00589 (2017)

    2017 doi

  18. [26]

    and Mandado, M

    Gil-Guerrero, S., Peña-Gallego, Á. and Mandado, M. Detecting Molecular Plasmons by Means of Electron Density Descriptors. The Journal of Physical Chemistry C 124, 1585 -1593, doi:10.1021/acs.jpcc.9b10206 (2019)

    2019 doi

  19. [27]

    Gieseking, R. L. M., Ashwell, A. P., Ratner, M. A. et al. Analytical Approaches To Identify Plasmon- like Excited States in Bare and Ligand -Protected Metal Nanoclusters. J Phys Chem C 124, 3260-3269, doi:10.1021/acs.jpcc.9b10569 (2020)

    2020 doi

  20. [28]

    M., Kosik, M., Pelc, M

    Müller, M. M., Kosik, M., Pelc, M. et al. Energy-Based Plasmonicity Index to Characterize Optical Resonances in Nanostructures. The Journal of Physical Chemistry C 124, 24331 -24343, doi:10.1021/acs.jpcc.0c07964 (2020)

    2020 doi

  21. [29]

    and Yang, Y

    Langford, J., Xu, X. and Yang, Y . Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules. J Phys Chem Lett 12, 9391 -9397, doi:10.1021/acs.jpclett.1c02645 (2021)

    2021 doi

  22. [30]

    M., Perdana, N., Rockstuhl, C

    Müller, M. M., Perdana, N., Rockstuhl, C. et al. Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles. The Journal of Chemical Physics 156, doi:10.1063/5.0078230 (2022)

    2022 doi

  23. [31]

    Giovannini, T., Rosa, M., Corni, S. et al. A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics. Nanoscale 11, 6004-6015, doi:10.1039/c8nr09134j (2019)

    2019 doi

  24. [32]

    Guidez, E. B. and Aikens, C. M. Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes. J Phys Chem C 117, 21466-21475, doi:10.1021/jp4059033 (2013)

    2013 doi

  25. [33]

    Sinha-Roy, R., Garcia-Gonzalez, P., Lopez-Lozano, X. et al. Visualizing screening in noble-metal clusters: static vs. dynamic. Phys Chem Chem Phys 25, 2075-2083, doi:10.1039/d2cp04316e (2023)

    2023 doi

  26. [34]

    Della Sala, F., Pezzolla, M., D’Agostino, S. et al. Ab Initio Plasmonics of Externally Doped Silicon Nanocrystals. ACS Photonics 6, 1474-1484, doi:10.1021/acsphotonics.9b00126 (2019)

    2019 doi

  27. [35]

    and Gao, S

    Yan, J., Yuan, Z. and Gao, S. End and central plasmon resonances in linear atomic chains. Phys Rev Lett 98, 216602, doi:10.1103/PhysRevLett.98.216602 (2007)

    2007 doi

  28. [36]

    and Gao, S

    Yan, J. and Gao, S. Plasmon resonances in linear atomic chains: Free -electron behavior and anisotropic screening ofdelectrons. Physical Review B 78, doi:10.1103/PhysRevB.78.235413 (2008)

    2008 doi

  29. [37]

    D., Huang, Y

    Gao, N., Zhu, G. D., Huang, Y . Z. et al. Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation. Chinese Physics B 32, doi:10.1088/1674 -1056/ac891c (2023)

    2023 doi

  30. [38]

    E., Manjavacas , A

    Lauchner, A., Schlather, A. E., Manjavacas , A. et al. Molecular Plasmonics. Nano Lett 15, 6208- 6214, doi:10.1021/acs.nanolett.5b02549 (2015)

    2015 doi

  31. [39]

    N., Polini, M

    Grigorenko, A. N., Polini, M. and Novoselov, K. S. Graphene plasmonics. Nature Photonics 6, 749- 758, doi:10.1038/Nphoton.2012.262 (2012)

    2012 doi

  32. [40]

    García de Abajo, F. J. Graphene Plasmonics: Challenges and Opportunities. ACS Photonics 1, 135- 152, doi:10.1021/ph400147y (2014). 18

    2014 doi

  33. [41]

    and Sun, M

    Cui, L., Wang, J. and Sun, M. Graphene plasmon for optoelectronics. Reviews in Physics 6, doi:10.1016/j.revip.2021.100054 (2021)

    2021

  34. [42]

    Christensen, J., Manjavacas, A., Thongrattanasiri, S. et al. Graphene Plasmon Waveguiding and Hybridization in Individual and Paired Nanoribbons. Acs Nano 6, 431 -440, doi:10.1021/nn2037626 (2012)

    2012 doi

  35. [43]

    J., Lauchner, A., Cui, Y

    Stec, G. J., Lauchner, A., Cui, Y . et al. Multicolor Electrochromic Devices Based on Molecular Plasmonics. ACS Nano 11, 3254-3261, doi:10.1021/acsnano.7b00364 (2017)

    2017 doi

  36. [44]

    L., Monteiro, J

    Yang, W. L., Monteiro, J. H. S. K., de Bettencourt -Dias, A. et al. Pyrenes, Peropyrenes, and Teropyrenes: Synthesis, Structures, and Photophysical Properties. Angew Chem Int Edit 55, 10427-10430, doi:10.1002/anie.201604741 (2016)

    2016 doi

  37. [45]

    M., Walsh, J

    Cruz, C. M., Walsh, J. C. and Jur íč ek, M. Bending Pyrenacenes to Fill Gaps in Singlet -Fission- Based Solar Cells. Organic Materials 4, 163-169, doi:10.1055/a-1939-6110 (2022)

    2022 doi

  38. [46]

    A., Xing, X., Liu, Z

    Zhu, Y . A., Xing, X., Liu, Z. G. et al. A step towards the application of molecular plasmonic -like excitations of PAH derivatives in organic electrochromics. Chinese Chemical Letters 34, 107550, doi:10.1016/j.cclet.2022.05.064 (2023)

    2023 doi

  39. [47]

    and Sham, L

    Kohn, W. and Sham, L. J. Self -Consistent Equations Including Exchange and Correlation Effects. Physical Review 140, 1133-&, doi:10.1103/PhysRev.140.A1133 (1965)

    1965 doi

  40. [48]

    and Gross, E

    Runge, E. and Gross, E. K. U. Density -Functional Theory for Time-Dependent Systems. Physical Review Letters 52, 997-1000, doi:10.1103/PhysRevLett.52.997 (1984)

    1984 doi

  41. [49]

    B., Wang, H

    Zhang, K. B., Wang, H. Y . and Fang, M. Electrical tunability of molecular plasmons in acenes. Chemical Physics Letters 721, 38-42, doi:10.1016/j.cplett.2019.02.020 (2019)

    2019 doi

  42. [50]

    P., Burke, K

    Perdew, J. P., Burke, K. and Ernzerhof, M. Generalized Gradient Approximation Made Simple. Physical Review Letters 78, 1396-1396, doi:10.1103/PhysRevLett.78.1396 (1997)

    1997 doi

  43. [51]

    S., Seeger, R

    Krishnan, R., Binkley, J. S., Seeger, R. et al. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. The Journal of Chemical Physics 72, 650-654, doi:10.1063/1.438955 (1980)

    1980 doi

  44. [52]

    Grimme, S., Antony, J., Ehrlich, S. et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. Journal of Chemical Physics 132, 154104, doi:10.1063/1.3382344 (2010)

    2010 doi

  45. [53]

    and Goerigk, L

    Grimme, S., Ehrlich, S. and Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. Journal of Computational Chemistry 32, 1456-1465, doi:10.1002/jcc.21759 (2011)

    2011 doi

  46. [54]

    J., Trucks, G

    Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al. Gaussian 16 Revision B.01 (Gaussian Inc. Wallingford CT, 2016)

    2016

  47. [55]

    and Chen, F

    Lu, T. and Chen, F. W. in Journal of Computational Chemistry V ol. 33 580-592 (2012)

    2012

  48. [56]

    A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

    Lu, T. A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. Journal of Chemical Physics 161, doi:10.1063/5.0216272 (2024)

    2024 doi

  49. [57]

    D., Bursi, L., Stec, G

    Chapkin, K. D., Bursi, L., Stec, G. J. et al. Lifetime dynamics of plasmons in the few-atom limit. P Natl Acad Sci USA 115, 9134-9139, doi:10.1073/pnas.1805357115 (2018)

    2018 doi

  50. [58]

    D., Bursi, L., Clark, B

    Chapkin, K. D., Bursi, L., Clark, B. D. et al. Effects of Electronic Structure on Molecular Plasmon Dynamics. J Phys Chem C 124, 20450-20457, doi:10.1021/acs.jpcc.0c06072 (2020)

    2020 doi

  51. [59]

    J., Hansen, L

    Mortensen, J. J., Hansen, L. B. and Jacobsen, K. W. Real-space grid implementation of the projector augmented wave method. Physical Review B 71, 035109, doi:10.1103/PhysRevB.71.035109 (2005)

    2005 doi

  52. [60]

    Enkovaara, J., Rostgaard, C., Mortensen, J. J. et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented -wave method. J Phys-Condens Mat 22, 253202, doi:10.1088/0953-8984/22/25/253202 (2010). 19

    2010 doi

  53. [61]

    H., Vanin, M., Mortensen, J

    Larsen, A. H., Vanin, M., Mortensen, J. J. et al. Localized atomic basis set in the projector augmented wave method. Physical Review B 80, 195112, doi:10.1103/PhysRevB.80.195112 (2009)

    2009 doi

  54. [62]

    Blöchl, P. E. Projector augmented -wave method. Physical Review B 50, 17953 -17979, doi:10.1103/PhysRevB.50.17953 (1994)

    1994 doi

  55. [63]

    and Nicolson, P

    Crank, J. and Nicolson, P. A practical method for numerical evaluation of solutions of partial differential equations of the heat-conduction type. Advances in Computational Mathematics 6, 207-226, doi:10.1007/bf02127704 (1996)

    1996 doi

  56. [64]

    P., Bao, K., Halas, N

    Zhang, S. P., Bao, K., Halas, N. J. et al. Substrate-Induced Fano Resonances of a Plasmonic: Nanocube: A Route to Increased -Sensitivity Localized Surface Plasmon Resonance Sensors Revealed. Nano Letters 11, 1657-1663, doi:10.1021/nl200135r (2011)

    2011 doi

  57. [65]

    Becke, A. D. and Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular-Systems. Journal of Chemical Physics 92, 5397-5403, doi:Doi 10.1063/1.458517 (1990)

    1990 doi

  58. [66]

    Huard, B., Stander, N., Sulpizio, J. A. et al. Evidence of the role of contacts on the observed electron-hole asymmetry in graphene. Physical Review B 78, 121402, doi:10.1103/PhysRevB.78.121402 (2008)

    2008 doi

  59. [67]

    H., Pi, K

    Han, W., Wang, W. H., Pi, K. et al. Electron-Hole Asymmetry of Spin Injection and Transport in Single-Layer Graphene. Physical Review Letters 102, 137205, doi:10.1103/PhysRevLett.102.137205 (2009)

    2009 doi

  60. [68]

    C., Tiznado, W., Contreras, R

    Santos, J. C., Tiznado, W., Contreras, R. et al. Sigma–pi separation of the electron localization function and aromaticity. The Journal of Chemi cal Physics 120, 1670 -1673, doi:10.1063/1.1635799 (2004)

    2004 doi

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