Mechanisms of monovacancy diffusion in graphene

Wadey, Jack D.; Markevich, Alexander; Robertson, Alex; Warner, Jamie; Kirkland, Angus; Besley, Elena

Abstract

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 s at room temperature in a good agreement with experimental observations.

Citation

Wadey, J. D., Markevich, A., Robertson, A., Warner, J., Kirkland, A., & Besley, E. (2016). Mechanisms of monovacancy diffusion in graphene. Chemical Physics Letters, 648, 161-165. https://doi.org/10.1016/j.cplett.2016.02.005

• Journal Article Type: Article
• Acceptance Date: Feb 2, 2016
• Online Publication Date: Feb 10, 2016
• Publication Date: Mar 16, 2016
• Deposit Date: Sep 8, 2023
• Journal: Chemical Physics Letters
• Print ISSN: 0009-2614
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 648
• Pages: 161-165
• DOI: https://doi.org/10.1016/j.cplett.2016.02.005
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/23521115
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S0009261416300124?via%3Dihub
• Additional Information: This article is maintained by: Elsevier; Article Title: Mechanisms of monovacancy diffusion in graphene; Journal Title: Chemical Physics Letters; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.cplett.2016.02.005