以graphone为例研究分散力方法的评估
Assessment of approaches for dispersive forces employing graphone as a case study
摘要：
我们已经研究了两个交换层系统，（i）独立的部分氢化石墨烯（graphone），（ii）在镍（111）表面上的graphone，以评估各种基于密度泛函理论的计算方案，包括范德华力。各种范德华力的方法已被采用范围从半经验力场的修正Grimme，通过非本地的范德华力密度泛函，泛函涉及确切的交换和随机相位近似的相关性。通常，所有计算方案导致氢层物理吸附和化学吸附到石墨烯的类似定性图片。最大的差异出现的方法之间的能量的调查系统。我们的研究揭示了石墨烯在真空和金属表面附近氢化的物理机制。特别地，揭示了氢原子的吸附影响石墨烯与Ni（111）表面之间的键合的性质，从弱到强的半共价键合。另一方面，事实证明，在金属表面的存在下，氢层对石墨烯的吸附更强。
英文摘要：
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating van der Waals forces. The various van der Waals methods have been employed ranging from the semiempirical force-field-like correction of Grimme, through non-local van der Waals density functionals, up to the functionals involving exact exchange and the random phase approximation for the correlation. Generally, all computational schemes lead to a similar qualitative picture of hydrogen layer physisorption and chemisorption to graphene. The largest discrepancies between the approaches emerge for the energetics of the investigated systems. Our studies shed light on the physical mechanisms of graphene hydrogenation both in vacuum and in the proximity of metallic surface. In particular, it is revealed that the adsorption of hydrogen atoms affects the nature of the bonding between graphene and the Ni(111) surface, from the weak to strong semi-covalent bonding. On the other hand, it turns out that the adsorption of hydrogen layer to graphene is stronger in the presence of the metallic surface.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
