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O: Fachverband Oberflächenphysik
O 35: Poster Session I (Metal, semiconductor and oxide substrates: structure and adsorbates; Graphene)
O 35.80: Poster
Tuesday, March 12, 2013, 18:15–21:45, Poster B1
Atomistic simulations of defects in bilayer graphene — •Konstantin Weber and Bernd Meyer — Interdisziplinäres Zentrum für Molekulare Materialien und Computer-Chemie-Centrum, Universität Erlangen-Nürnberg
Simple Lennard-Jones-based Van-der-Waals potentials are not capable to
describe simultaneously the correct depth and corrugation of the interaction
potential between two graphene sheets since they are too smooth and do not
capture the short-ranged orbital overlap between graphene pi-electron systems.
To cure this problem, Kolmogorov and Crespi [1] proposed a registry-dependent
interlayer potential which we implemented into the LAMMPS software package
in combination with the classical interatomic AIREBO potential [2] for the
covalent carbon–carbon bonds.
The improvements in the description of bilayer graphene with this new
potential will be discussed and first results on the structure and
energy of dislocations in bilayer graphene will be shown.
[1] A. Kolmogorov, V. Crespi, Phys. Rev. B 71, 235415
(2005).
[2] D.W. Brenner, et al., J. Phys.: Condens. Matter 14, 783
(2002).