摘要
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.
bilayer graphene (BLG ) 的加氢上的扭曲角度的效果被密度系统地探索功能的理论(DFT ) 计算。我们发现那在 graphene BLG 的上面、更低的层之间的扭曲，大或小，防碍夹层 CC 共有原子价契约的形成，这导致强壮的抵抗到加氢。另外，马厩的电子性质， hydrogenated 与不同扭曲角度扭曲了 BLG， H 范围的度被调查。这研究为各种各样的应用铺平道路到 BLG 的选择 functionalization。
