Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics

GD Lee, CZ Wang, E Yoon, NM Hwang, KM Ho - Physical Review B …, 2006 - APS
GD Lee, CZ Wang, E Yoon, NM Hwang, KM Ho
Physical Review B—Condensed Matter and Materials Physics, 2006APS
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 …
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.
American Physical Society
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