Defect Interaction and Deformation in Graphene

Zhang, Wei; Kim, Minsung; Cheng, Rong; Lu, Wen-Cai; Zhang, Hong-Xing; Ho, K. M.; Wang, C. Z.

doi:10.1021/acs.jpcc.9b10622

Title: Defect Interaction and Deformation in Graphene

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Abstract

Interactions between defects in graphene and the lattice distortion and electronic charge localization induced by the defect interactions are studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. The interaction between two 5–7 Stone–Wales defects gliding along the zig-zag (ZZ) direction of graphene, which has been observed by experiment, is studied at first to validate the TB calculations. Reconstructed divacancy defect pairs and di-adatom defect pairs separated along the glide ZZ and armchair (AC) directions in graphene, respectively, are then studied. We show that the characteristics (i.e., attractive or repulsive) and the strength of interactions between these defects are dependent on the type of defects and on the direction and distance of the defect separation on graphene. Although elastic interaction due to graphene lattice distortion induced by the defect has significant contribution to the total interaction energy, redistribution of electron charges caused by the defects also plays an important role in the defect–defect interaction.

Authors:

Zhang, Wei ^[1]; Kim, Minsung ^[2]; Cheng, Rong ^[3];

^[4]; Zhang, Hong-Xing ^[5]; Ho, K. M. ^[2];

^[2]

Jilin Univ., Changchun (China). International Joint Research Lab. of Nano−Micro Architecture Chemistry and Inst. of Theoretical Chemistry; Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Qingdao Univ. (China). College of Physics and State Key Lab. of Bio-Fibers and Eco-Textiles; Ames Lab., and Iowa State Univ., Ames, IA (United States)
Qingdao Univ. (China). College of Physics and State Key Lab. of Bio-Fibers and Eco-Textiles; Jilin Univ., Changchun (China). International Joint Research Lab. of Nano−Micro Architecture Chemistry and Inst. of Theoretical Chemistry
Jilin Univ., Changchun (China). International Joint Research Lab. of Nano−Micro Architecture Chemistry and Inst. of Theoretical Chemistry

Publication Date:: Wed Jan 08 00:00:00 EST 2020

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1599608

Grant/Contract Number:: AC02-07CH11358; 21573088; 21873038; JJKH20180074KJ

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 124; Journal Issue: 4; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Lattices; Two dimensional materials; Interaction energies; Energy; Defects

Citation Formats


                    Zhang, Wei, Kim, Minsung, Cheng, Rong, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z. Defect Interaction and Deformation in Graphene.  United States: N. p., 2020. 
Web.  doi:10.1021/acs.jpcc.9b10622.

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                    Zhang, Wei, Kim, Minsung, Cheng, Rong, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., & Wang, C. Z. Defect Interaction and Deformation in Graphene.  United States.  https://doi.org/10.1021/acs.jpcc.9b10622

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                    Zhang, Wei, Kim, Minsung, Cheng, Rong, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z. Wed .  
"Defect Interaction and Deformation in Graphene".  United States.  https://doi.org/10.1021/acs.jpcc.9b10622.  https://www.osti.gov/servlets/purl/1599608.

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@article{osti_1599608,

  title        = {Defect Interaction and Deformation in Graphene},

  author       = {Zhang, Wei and Kim, Minsung and Cheng, Rong and Lu, Wen-Cai and Zhang, Hong-Xing and Ho, K. M. and Wang, C. Z.},

  abstractNote = {Interactions between defects in graphene and the lattice distortion and electronic charge localization induced by the defect interactions are studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. The interaction between two 5–7 Stone–Wales defects gliding along the zig-zag (ZZ) direction of graphene, which has been observed by experiment, is studied at first to validate the TB calculations. Reconstructed divacancy defect pairs and di-adatom defect pairs separated along the glide ZZ and armchair (AC) directions in graphene, respectively, are then studied. We show that the characteristics (i.e., attractive or repulsive) and the strength of interactions between these defects are dependent on the type of defects and on the direction and distance of the defect separation on graphene. Although elastic interaction due to graphene lattice distortion induced by the defect has significant contribution to the total interaction energy, redistribution of electron charges caused by the defects also plays an important role in the defect–defect interaction.},

  doi          = {10.1021/acs.jpcc.9b10622},

  journal      = {Journal of Physical Chemistry. C},

  number       = 4,

  volume       = 124,

  place        = {United States},

  year         = {Wed Jan 08 00:00:00 EST 2020},

  month        = {Wed Jan 08 00:00:00 EST 2020}

}

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