Gold in graphene: in-plane adsorption and diffusion

Abstract

We study the bonding and diffusion of Au in graphene vacancies using density-functional theory. Energetics show that Au adsorbs preferably to double vacancies, steadily in-plane with graphene. All diffusion barriers for the complex of Au in double vacancy are above 4 eV, whereas the barriers for larger vacancies are below 2 eV. Our results support the main results of a recent experiment [Gan et al., Small 4, 587 (2008)], but suggest that the observed diffusion mechanism is not thermally activated, but radiation-enhanced.

3 pages, 3 figures

References in corpus (3)

• Electric Field Effect in Atomically Thin Carbon Films
• A real-space grid implementation of the Projector Augmented Wave method
• Self-passivating edge reconstructions of graphene

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