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Title: Tight-binding calculation studies of vacancy and adatom defects in graphene

Computational studies of complex defects in graphene usually need to deal with a larger number of atoms than the current first-principles methods can handle. We show a recently developed three-center tight-binding potential for carbon is very efficient for large scale atomistic simulations and can accurately describe the structures and energies of various defects in graphene. Using the three-center tight-binding potential, we have systematically studied the stable structures and formation energies of vacancy and embedded-atom defects of various sizes up to 4 vacancies and 4 embedded atoms in graphene. In conclusion, our calculations reveal low-energy defect structures and provide a more comprehensive understanding of the structures and stability of defects in graphene.
 [1] ;  [2] ;  [3] ;  [4] ;  [4]
  1. Jilin Univ., Changchun (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Jilin Univ., Changchun (China); Qingdao Univ., Qingdao (China)
  3. Jilin Univ., Changchun (China)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0953-8984
Grant/Contract Number:
AC02-07CH11358; 21173096; 201406175053; 2013CB834801
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 11; Journal ID: ISSN 0953-8984
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Tight-binding calculation; defects in graphene; structure optimization; formation energy
OSTI Identifier: