期刊
CHEMICAL PHYSICS LETTERS
卷 648, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2016.02.005
关键词
-
资金
- ERC Consolidator Grant
- EPSRC [EP/K032518/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K032518/1] Funding Source: researchfish
A comprehensive investigation of monovacancy diffusion in graphene has been carried out with the use of density functional theory and the climbing image nudged elastic band method. An out-of-plane spiro structure is found for the first-order saddle point, which defines the transition state in the vacancy diffusion pathway. The obtained activation energy for diffusion is significantly lower than the reported values for the in-plane saddle point structures. The time between consecutive vacancy jumps in graphene is estimated to be in the range of 100-200 sat room temperature in a good agreement with experimental observations. (C) 2016 Elsevier B.V. All rights reserved.
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