论文标题
石墨烯上的氢气原子：杂交和晶格失真的作用
Hydrogen adatoms on graphene: the role of hybridization and lattice distortion
论文作者
论文摘要
使用DFT和分析方法研究石墨烯上的氢气。我们证明，由于氢吸附而引起的晶格变形水平并不能实质性改变石墨烯$ p_ {z} $ orbitals之间的耦合。杂交主要发生在吸附物的S轨道和石墨烯$ p_ {z} $ orbitals之间。我们还表明，与石墨烯原子的杂质相互作用仅限于仅几个最近的邻居，这使我们能够为具有任意杂质分布的杂质 - 磷酸系统构造紧凑的结核病模型。我们的模型量表与杂质的数量，而不是分离的复杂性，使其在研究低杂质浓度的研究中特别有用。
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$ orbitals. The hybridization primarily takes place between the adsorbate's s orbital and the graphene $p_{z}$ orbitals. We also show that the impurity interaction with the graphene atoms is limited to only a few nearest neighbors, allowing us to construct a compact TB model for the impurity-graphene system with an arbitrary impurity distribution. The complexity of our model scales with the number of impurities, not their separation, making it especially useful in the study of low impurity concentrations.
