Regensburg 2010 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 16: Interfaces II

MM 16.1: Vortrag

Montag, 22. März 2010, 16:15–16:30, H5

Novel molecular dynamics potential for hybride metal-carbon systems — •Leonhard Mayrhofer and Michael Moseler — Fraunhofer IWM, Wöhlerstrasse 11, 79108 Freiburg

Nanomaterials based on sp²-hybridized carbon like graphene and carbon nanotubes are objects of intense study due to their high potential for applications and their unique physical properties. But in most cases not pure all-carbon systems are of interest. E.g. for electronic or catalytic applications the carbon systems will generally be combined with metals. Therefore the aim of our work is an improved atomistic modelling of the interfaces in hybride carbon-metal-systems.

So far pair potentials are frequently used to model the interaction between carbon and metal atoms in molecular dynamics (MD) simulations [1-3]. However, this approach cannot be conciled with ab-initio calculations of various metal clusters (e.g. Al,Pd) on graphene showing a significant dependence of the metal-carbon bonding strength on the metal coordination.

We present a MD-potential in the spirit of the embedded atom method [4] giving a unified description of metal-carbon and metal-metal interactions capable of treating different metal coordinations at the same time. We apply this potential to determine realistic structures of contacts between metals and carbon nanosystems.

[1] S.Duffe et al., Euro. Phys. J. D 45, 401 (2007)

[2] W.Y. Choi et al., Phys. Rev. B 68, 193405 (2003).

[3] S.K.R.S. Sankaranarayanan et al., Phys. Rev. B 72, 195405 (2005).