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通过密度泛函理论研究了Ag、Au、Pt原子在完美和点缺陷(包括N掺杂、B掺杂、空位点缺陷)石墨烯上的吸附以及这些体系的界面性质.研究表明Ag、Au不能在完美的石墨烯上吸附,N、B掺杂增强了三种金属与石墨烯之间的相互作用.而空位点缺陷诱发三种金属在石墨烯上具有强化学吸附作用.通过电子结构分析发现,N掺杂增强了Au、Pt与C形成的共价键,而Au、Ag与B形成了化学键.空位点缺陷不仅是金属原子的几何固定点,同时也增加了金属原子和碳原子之间的成键.增强贵金属原子和石墨烯相互作用的顺序是:空位点缺陷>>B掺杂>N掺杂.
The adsorption of Ag, Au and Pt atoms on graphene with perfect and point defects (including N-doping, B-doping and vacancy defects) and the interfacial properties of these systems were studied by density functional theory. The results show that Ag and Au can not Adsorption on the perfect graphene, N, B doping enhanced the interaction between the three metals and graphene, and vacancy defects induced three metals in the graphene has strong chemisorption.According to the electronic structure analysis found , N doping enhances the formation of covalent Au, Pt and C bonds, and Au, Ag and B form a chemical bond. Vacancies point defects not only the metal atoms of the geometric fixed point, but also increased the metal atoms and carbon atoms The order of enhancing the interaction between noble metal atoms and graphene is: vacancy defect >> B doping> N doping.