4.8 Article

Hydrogenation of bilayer graphene: A small twist makes a big difference

期刊

NANO RESEARCH
卷 8, 期 12, 页码 3887-3897

出版社

TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-015-0888-6

关键词

bilayer graphene; twist; hydrogenation; phase diagram; electronic structure

资金

  1. National Natural Science Foundation of China [21273189]
  2. Hong Kong RCF-GRF [BQ-26K, B-Q35N, B-Q41N]

向作者/读者索取更多资源

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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