First Principles Calculation of Electronic Structure Properties for Cu_nAu_m(n+m=4) Crystalloid Clusters
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摘要: 用基于第一性原理的密度泛函理论计算分析了CunAum(n+m=4)类晶结构团簇的电子结构性质。计算得到的晶格参数与实验值吻合较好。体系能带结构和态密度分析表明,对能级的贡献主要来自d轨道的电子,且在费米能级附近出现较强的峰,此处的光吸收作用显著增强。电荷密度分布说明,体系的键结构致密度较大,其中存在共价键和金属键,金属键主要由d轨道电子的共有化运动而形成。Abstract: The electronic structure of Cu_(n)Au_(m)(n+m=4) crystalloid clusters were calculated using density functional theory method of the first principles.It is shown that calculated crystal lattice parameters are in accord with the values of experiment.Based on the study on band structure and density of states(DOS),an argument that the d orbit electrons contribute to the energy levels is mainly supported.There is a strong peak near the Fermi level,and the light absorption will evidently increase over here.The distribution of charge density shows that the bands' densities are very big.There are covalence bonds and metal bonds in the studied system,and the metal bonds also come from the communized movements mainly.