On the prediction of graphene’s elastic properties with reactive empirical bond order potentials

Gamboa, Antonio; Vignoles, Gérard L.; Leyssale, Jean‐Marc

doi:10.1016/j.carbon.2015.03.035

Cited by 34 publications

(21 citation statements)

References 39 publications

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“…As for C 11 , the longitudinal Young's modulus E 1 is significantly underestimated by the REBO potential. The values, in close agreement with those obtained for graphene [30], range from 835 (tension along the ZZ direction) to 899 GPa (compression along the ZZ direction), with significant chirality effects. As for graphene as well [30], strong non linearity effects are obtained for tests performed along the ZZ direction with Table 1 Composition and structural data of the pyrocarbon models.…”

Section: Elastic Properties Of Graphitesupporting

confidence: 87%

“…C 33 ; C 13 and C 44 are within the range of reported experimental values. It is worth noting that the values reported here for C 11 and C 12 are slightly higher than those obtained on graphene [30]. These tiny differences certainly arise from the inclusion of van der Waals interactions (which also act between atoms from the same graphene layer) and from limited out-of-plane mobility in graphite with respect to graphene.…”

Section: Elastic Properties Of Graphitecontrasting

confidence: 56%

“…As in the case of graphene [30], C 11 is significantly underestimated (of around 200 GPa) by the REBO potential. Conversely, C 12 is slightly overestimated.…”

Section: Elastic Properties Of Graphitementioning

confidence: 75%

“…These deviations from linearity, thoroughly discussed in Ref. [30] in the case of graphene and in supporting information for PyCs, are responsible for the different strain domains used in the present work to fit different elastic constants. Data obtained for the ratio of Eq.…”

Section: E Tmentioning

confidence: 78%

“…In former work some inaccuracies, including non-linear elastic effects at low strains, were identified regarding the calculations of the elastic constants of graphene with the REBO potential [30]. These issues, discussed in more details in supporting information, are recovered here in the case of graphite and PyCs.…”

Section: Methodsmentioning

confidence: 87%

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Nanoscale elasticity of highly anisotropic pyrocarbons

Farbos

Costa

Vignoles

et al. 2015

Carbon

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Section: Elastic Properties Of Graphitesupporting

confidence: 87%

Section: Elastic Properties Of Graphitecontrasting

confidence: 56%

“…As in the case of graphene [30], C 11 is significantly underestimated (of around 200 GPa) by the REBO potential. Conversely, C 12 is slightly overestimated.…”

Section: Elastic Properties Of Graphitementioning

confidence: 75%

Section: E Tmentioning

confidence: 78%

Section: Methodsmentioning

confidence: 87%

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Nanoscale elasticity of highly anisotropic pyrocarbons

Farbos

Costa

Vignoles

et al. 2015

Carbon

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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

113

205

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Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an elegant solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass-decoupled Euler-Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer and elucidates how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: i) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, ii) provides the highly sought after extension of the Badger rule to polyatomic molecules, iii) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of IR/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation or by using measured frequencies as input.

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