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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.
Authors:
 [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):
IS-J-8954
Journal ID: ISSN 0953-8984
Grant/Contract Number:
AC02-07CH11358; 21173096; 201406175053; 2013CB834801
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 11; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Tight-binding calculation; defects in graphene; structure optimization; formation energy
OSTI Identifier:
1249343

Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z.. Tight-binding calculation studies of vacancy and adatom defects in graphene. United States: N. p., Web. doi:10.1088/0953-8984/28/11/115001.
Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., & Wang, C. Z.. Tight-binding calculation studies of vacancy and adatom defects in graphene. United States. doi:10.1088/0953-8984/28/11/115001.
Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z.. 2016. "Tight-binding calculation studies of vacancy and adatom defects in graphene". United States. doi:10.1088/0953-8984/28/11/115001. https://www.osti.gov/servlets/purl/1249343.
@article{osti_1249343,
title = {Tight-binding calculation studies of vacancy and adatom defects in graphene},
author = {Zhang, Wei and Lu, Wen-Cai and Zhang, Hong-Xing and Ho, K. M. and Wang, C. Z.},
abstractNote = {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.},
doi = {10.1088/0953-8984/28/11/115001},
journal = {Journal of Physics. Condensed Matter},
number = 11,
volume = 28,
place = {United States},
year = {2016},
month = {2}
}