期刊
APPLIED PHYSICS LETTERS
卷 94, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3075216
关键词
adsorption; density functional theory; gold; graphene; surface diffusion; vacancies (crystal)
资金
- Academy of Finland [121701, 117997]
- FINNANO program
- Finnish Cultural Foundation
- Academy of Finland (AKA) [121701, 117997, 117997, 121701] Funding Source: Academy of Finland (AKA)
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 , Small 4, 587 (2008)] but suggest that the observed diffusion mechanism is not thermally activated but radiation enhanced.
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