Journal
NANO RESEARCH
Volume 8, Issue 12, Pages 3887-3897Publisher
TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-015-0888-6
Keywords
bilayer graphene; twist; hydrogenation; phase diagram; electronic structure
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Funding
- National Natural Science Foundation of China [21273189]
- Hong Kong RCF-GRF [BQ-26K, B-Q35N, B-Q41N]
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The effect of twist angle on the hydrogenation of bilayer graphene (BLG) is systematically explored by density functional theory (DFT) calculations. We found that a twist between the upper and lower layers of the graphene BLGs, either big or small, interferes with the formation of inter-layer C-C covalent bonds and this leads to strong resistance to hydrogenation. In addition, the electronic properties of stable, hydrogenated twisted BLG with different twist angles and degrees of H coverage were investigated. This study paves the way to the selective functionalization of BLG for various applications.
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