钯和铂金属在石墨烯表面不同生长机理第一性原理研究

本文采用密度泛函计算方法,研究了钯和铂金属在石墨烯表面不同的生长机理.几何结构和电子结构分析表明,钯金属的d2z轨道电子通过石墨烯的π电子为中介,转移电子至钯金属的dxz+dyz轨道,并保持石墨烯的π电子不变.该电荷转移机理增强了钯金属与石墨烯衬底之间的相互作用,是钯在石墨烯表面生长的主要原因.反之,铂金属不存在该生长机理,而铂原子的自发团聚是铂金属无法在石墨烯表面生长的另一主要原因.

Density functional study on the different b ehaviors of Pd and Pt coating on graphene

Density functional calculations are used to investigate the mechanism of the distinctly different behaviors of Pd and Pt coating on graphene. Geometric and electronic structural analysis indicates that the electrons on the d_z² orbital of Pd may transfer to the d_xz+d_yz orbital of Pd by the aid of the πup electrons of the graphene. This charge-transfer mechanism enhances the interactions between the Pd coating and the graphene substrate, driving the Pd coating to grow on the graphene, while Pt does not have this behavior. Metal self-assembly hinders Pt atoms to cover the graphene.
Keywords： graphene Pd cluster Pt cluster density functional calculations