Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII

被引：76

作者：

Karssemeijer, L. J. ^{[1
]}

Fasolino, Annalisa ^{[1
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

SURFACE SCIENCE | 2011年 / 605卷 / 17-18期

关键词：

Phonons; Graphene; Graphite; Force constants; LCBOPII; Bending rigidity; SUSPENDED GRAPHENE; LATTICE-DYNAMICS; DISPERSION; MODEL;

D O I：

10.1016/j.susc.2010.10.036

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1611 / 1615

页数：5

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