期刊
SURFACE SCIENCE
卷 605, 期 17-18, 页码 1611-1615出版社
ELSEVIER
DOI: 10.1016/j.susc.2010.10.036
关键词
Phonons; Graphene; Graphite; Force constants; LCBOPII; Bending rigidity
资金
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order potentials. From the flexural mode we determine the bending rigidity of graphene to be 0.69 eV at zero temperature. We discuss the large increase of this constant with temperature and argue that derivation of force constants from experimental values should take this feature into account. We examine also other graphitic systems, including multilayer graphene for which we show that the splitting of the flexural mode can provide a tool for characterization. (C) 2010 Elsevier B.V. All rights reserved.
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