Regensburg 2013 – wissenschaftliches Programm

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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

Dienstag, 12. März 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).