Dresden 2014 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 54: Graphene: Bi- and multi-layers (with DY/DS/HL/O/TT)
MA 54.1: Vortrag
Freitag, 4. April 2014, 09:30–09:45, POT 081
Atomistic simulations of dislocations in bilayer graphene — •Konstantin Weber1, Christian Dolle2, Florian Niekiel2, Benjamin Butz2, Erdmann Spieker2, and Bernd Meyer1 — 1Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — 2Center for Nanoanalysis and Electron Microscopy, FAU Erlangen-Nürnberg
The atomic structure and the properties of basal-plane dislocations in
bilayer graphene, the thinnest imaginable crystal that can host such 1D
defects, has been investigated by atomistic simulations based on
the registry-dependent potential of Kolmogorov and Crespi [1] and the
classical AIREBO potential.
Our calculations show that the dislocations lead to a pronounced
buckling of the graphene bilayers in order to release strain energy,
leading to a complete delocalization of the residual compressive/tensile
strain in the two graphene sheets [2]. Furthermore, the absence of a
stacking-fault energy, a unique peculiarity of bilayer graphene, gives
rise to a splitting of the dislocations into equidistant partials with
alternating Burgers vectors [2]. Thus, dislocations in bilayer graphene
show a distinctly different behavior than corresponding dislocations in
graphite or other 3D crystals.
[1] A. Kolmogorov, V. Crespi, Phys. Rev. B 71, 235415
(2005).
[2] B.Butz, C. Dolle, F. Niekiel, K. Weber, D. Waldmann, H.B. Weber,
B. Meyer, E. Spieker, Nature, (2013) (accepted
for publication).