• 文献标题:   Atomistic potential for graphene and other sp(2) carbon systems
  • 文献类型:   Article
  • 作  者:   FTHENAKIS ZG, KALOSAKAS G, CHATZIDAKIS GD, GALIOTIS C, PAPAGELIS K, LATHIOTAKIS NN
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Natl Hellen Res Fdn
  • 被引频次:   2
  • DOI:   10.1039/c7cp06362h
  • 出版年:   2017

▎ 摘  要

We introduce a torsional force field for sp(2) carbon to augment an in-plane atomistic potential of a previous work [G. Kalosakas et al., J. Appl. Phys., 2013, 113, 134307] so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce density-functional-theory calculation data of appropriately chosen structures. The aim is to create a force field that is as simple as possible so it can be efficient for large scale atomistic simulations of various sp(2) carbon structures without significant loss of accuracy. We show that the complete proposed potential reproduces characteristic properties of fullerenes and carbon nanotubes. In addition, it reproduces very accurately the out-of-plane acoustic and optical modes of graphene's phonon dispersion as well as all phonons with frequencies up to 1000 cm(-1).