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Title: Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.
Authors:
;  [1]
  1. Department of Applied Physics, Chalmers University of Technology, SE-412 96, Göteborg (Sweden)
Publication Date:
OSTI Identifier:
22492407
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 1; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADSORPTION; ATOMS; EV RANGE; GOLD; GRAIN BOUNDARIES; GRAPHENE; LENNARD-JONES POTENTIAL; PLATINUM METALS; POINT DEFECTS