Hydrogen adatom interaction on graphene: A first principles study

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

doi:10.1016/j.carbon.2018.01.096

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

Journal Article · 01 May 2018 · Carbon

DOI: https://doi.org/10.1016/j.carbon.2018.01.096 · OSTI ID:1433665

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

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
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
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

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1433665

Report Number(s):: IS-J--9622; PII: S0008622318301052

Journal Information:: Carbon, Journal Name: Carbon Journal Issue: C Vol. 131; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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08 HYDROGEN
Adatom interaction energy
Electron localization
Hydrogen adsorption on graphene
Lattice distortion
Magnetic moment

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

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References (33)

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