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

doi:10.1088/0953-8984/28/11/115001

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

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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:

Zhang, Wei ^[1] ; Lu, Wen-Cai ^[2] ; Zhang, Hong-Xing ^[3] ; Ho, K. M. ^[4] ; Wang, C. Z. ^[4]

Jilin Univ., Changchun (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Jilin Univ., Changchun (China); Qingdao Univ., Qingdao (China)
Jilin Univ., Changchun (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Publication Date:: 2016-02-19

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.

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                    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.

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                    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.

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@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}

}

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10.1088/0953-8984/28/11/115001
https://doi.org/10.1088/0953-8984/28/11/115001

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