Journal
CHEMICAL PHYSICS LETTERS
Volume 648, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2016.02.005
Keywords
-
Funding
- ERC Consolidator Grant
- EPSRC [EP/K032518/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K032518/1] Funding Source: researchfish
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available