Stability of gold atoms and dimers adsorbed on graphene

• Published in: Journal of physics. Condensed matter 2008-06, Vol.20 (22), p.225005-225005 (8)
• Main Authors: Varns, R, Strange, P
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Impurity and defect levels; energy states of adsorbed species; Physics; Solid surfaces and solid-solid interfaces; Surface and interface electron states; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/20/22/225005

We report density functional theory (DFT) calculations for gold atoms and dimers on the surface of graphene. The calculations were performed using the plane wave pseudopotential method. Calculations were performed for a variety of geometries, and both the graphene surface and gold atoms were allowed to fully relax. In agreement with experiment, our results show that the gold-gold interaction is considerably stronger than the gold-graphene interaction, implying that uniform coverage could not be attained. The minimum energy configuration for a single gold atom is found to be directly above a carbon atom, while for the dimer it is perpendicular to the surface and directly above a carbon-carbon bond. Our results are consistent with previous similar calculations.