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本文用Li_7(4,3)-H和Li_9(5,4)-H小原子簇模拟氢原子在平坦金属锂(100)面吸附体系,取小基组作了各吸附位吸附势能曲线及相应分子轨道能级图、吸附和表面扩散势能面的ab initio研究,结果表明,氢原子优先吸附在配位数较高的吸附位上,并倾向于由高配位数吸附位向低配位数吸附位迁移,表面扩散各向异性,扩散跳跃步长与锂单晶晶格原子间距数量级相同,从吸附和表面扩散势能面确定了最低能量表面扩散途径,分析了原子在平坦金属表面上迁移的微观过程。
In this paper, Li (7,3) -H and Li_9 (5,4) -H clusters were used to simulate the adsorption of hydrogen on the (100) plane of flat lithium metal, Molecular orbital energy level diagram, ab initio study of adsorption and surface diffusion potential energy surface, the results show that hydrogen atoms preferentially adsorbed in the coordination number of the adsorption sites, and tend to high coordination number adsorption sites to the low coordination number Adsorption sites migration, surface diffusion anisotropy, diffusion hopping step length and lithium single crystal lattice atomic spacing on the order of magnitude, from adsorption and surface diffusion potential energy surface to determine the minimum energy surface diffusion path, the analysis of atom migration on a flat metal surface Microscopic process.