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Valence force model for phonons in graphene and carbon nanotubes

Vasili Perebeinos and J. Tersoff
Phys. Rev. B 79, 241409(R) – Published 30 June 2009

Abstract

Many calculations require a simple classical model for the interactions between sp2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a valence force model to describe these interactions. The calculated phonon spectrum of graphene and the nanotube breathing-mode energy agree well with experimental measurements and with ab initio calculations. The model does not assume an underlying lattice, so it can also be directly applied to distorted structures. The characteristics and limitations of the model are discussed.

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  • Received 11 May 2009

DOI:https://doi.org/10.1103/PhysRevB.79.241409

©2009 American Physical Society

Authors & Affiliations

Vasili Perebeinos* and J. Tersoff

  • IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598, USA

  • *vperebe@us.ibm.com
  • tersoff@us.ibm.com

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Issue

Vol. 79, Iss. 24 — 15 June 2009

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