Authors
Gun-Do Lee, CZ Wang, Euijoon Yoon, Nong-Moon Hwang, KM Ho
Publication date
2006/12/15
Journal
Physical Review B—Condensed Matter and Materials Physics
Volume
74
Issue
24
Pages
245411
Publisher
American Physical Society
Description
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.
Total citations
20072008200920102011201220132014201520162017201820192020202120221755877141011446212
Scholar articles
GD Lee, CZ Wang, E Yoon, NM Hwang, KM Ho - Physical Review B—Condensed Matter and Materials …, 2006