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Title: Hydrogen adatom interaction on graphene: A first principles study

Abstract

Interaction between two hydrogen adatoms on graphene was studied by first-principles calculations. We showed that there is an attraction between two H adatoms on graphene. However, the strength of interaction between two hydrogen adatoms and magnetic properties of graphene are strongly dependent on the residence of the two adatoms on the graphene sublattices. Hydrogen adatoms introduce lattice distortion and electron localization in graphene which mediate the attractive interaction between the two H adatoms.

Authors:
 [1];  [2];  [3];  [4];  [4]
  1. Jilin Univ., Changchun (China). International Joint Research Lab. of Nano-Micro Architecture Chemistry, Inst. of Theoretical Chemistry; Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  2. Jilin Univ., Changchun (China). International Joint Research Lab. of Nano-Micro Architecture Chemistry, Inst. of Theoretical Chemistry; Qingdao Univ., Shandongm (China). State Key Lab. Cultivation Base of Advanced Fibers and Textile Materials, Dept. of Physics
  3. Jilin Univ., Changchun (China). International Joint Research Lab. of Nano-Micro Architecture Chemistry, Inst. of Theoretical Chemistry
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1433665
Report Number(s):
IS-J-9622
Journal ID: ISSN 0008-6223; PII: S0008622318301052
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 131; Journal Issue: C; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; Hydrogen adsorption on graphene; Adatom interaction energy; Lattice distortion; Electron localization; Magnetic moment

Citation Formats

Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z. Hydrogen adatom interaction on graphene: A first principles study. United States: N. p., 2018. Web. doi:10.1016/j.carbon.2018.01.096.
Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., & Wang, C. Z. Hydrogen adatom interaction on graphene: A first principles study. United States. doi:10.1016/j.carbon.2018.01.096.
Zhang, Wei, Lu, Wen-Cai, Zhang, Hong-Xing, Ho, K. M., and Wang, C. Z. Tue . "Hydrogen adatom interaction on graphene: A first principles study". United States. doi:10.1016/j.carbon.2018.01.096.
@article{osti_1433665,
title = {Hydrogen adatom interaction on graphene: A first principles study},
author = {Zhang, Wei and Lu, Wen-Cai and Zhang, Hong-Xing and Ho, K. M. and Wang, C. Z.},
abstractNote = {Interaction between two hydrogen adatoms on graphene was studied by first-principles calculations. We showed that there is an attraction between two H adatoms on graphene. However, the strength of interaction between two hydrogen adatoms and magnetic properties of graphene are strongly dependent on the residence of the two adatoms on the graphene sublattices. Hydrogen adatoms introduce lattice distortion and electron localization in graphene which mediate the attractive interaction between the two H adatoms.},
doi = {10.1016/j.carbon.2018.01.096},
journal = {Carbon},
number = C,
volume = 131,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2018},
month = {Tue May 01 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 1, 2019
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Cited by: 1 work
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