Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- School of Materials Science and Engineering and Inter-university Semiconductor Research Center (ISRC), Seoul National University, Seoul 151-742 (Korea, Republic of)
- Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
- National Research Laboratory of Charged Nanoparticles, School of Materials Science and Engineering, Seoul National University, Seoul 151-742 (Korea, Republic of)
The dynamics of multivacancy defects in a graphene layer is investigated by tight-binding molecular dynamics simulations and by first principles calculation. The simulations show that four single vacancies in the graphene layer first coalesce into two double vacancies, each consisting of a pentagon-heptagon-pentagon (5-8-5) defective structure. While one of the 5-8-5 defects further reconstructs into a 555-777 defect, which is composed of three pentagonal rings and three heptagonal rings, another 5-8-5 defect diffuses toward the reconstructed 555-777 defect. During the 5-8-5 defect diffusion process, three interesting mechanisms, i.e., 'dimer diffusion', 'chain diffusion', and 'single atom diffusion', are observed. Finally, the four single vacancies reconstruct into two adjacent 555-777 defects, which is a local haeckelite structure.
- OSTI ID:
- 20853984
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 24 Vol. 74; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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