Hydrogenated Graphene and Hydrogenated Silicene: Computational Insights

Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen. Our calculations predict that H atoms bind much more strongly to silicene than to graphene. The adsorbed H atoms tend to cooperatively st...

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Bibliographic Details
Published in:Chemphyschem 2015-06, Vol.16 (8), p.1733-1738
Main Authors: Nguyen, Manh-Thuong, Phong, Pham Nam, Tuyen, Nguyen Duc
Format: Article
Language:English
Subjects:
computational chemistry
density functional theory
graphene
hydrogen
Hydrogenation
Nanotubes
silicene
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Summary:Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen. Our calculations predict that H atoms bind much more strongly to silicene than to graphene. The adsorbed H atoms tend to cooperatively stabilize each other leading to a two‐dimensional nucleation and growth mechanism. The different structural and electronic modifications induced by H in fully functionalized graphene and silicene (known as graphane and silicane) are also explained. Finally, the electronic properties of defective graphane with multiple hydrogen vacancies are investigated. Engineering the vacancies in graphane offers a way to modify the electronic properties of this material. Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201402902