Gold in graphene: In-plane adsorption and diffusion

Malola, Sami; Häkkinen, Hannu; Koskinen, Pekka
January 2009
Applied Physics Letters;1/26/2009, Vol. 94 Issue 4, pN.PAG
Academic Journal
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 [Y. Gan et al., Small 4, 587 (2008)] but suggest that the observed diffusion mechanism is not thermally activated but radiation enhanced.


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