【摘要】 采用基于密度泛函理论的Dmol~3模拟软件包对Au_nCd_n(1≤n≤6)团簇的几何结构进行优化,并对其能量和电子性质进行了分析.结果表明:n=1-2,团簇的最低能量结构是平面结构;n=3-6,结构为三维立体结构.随着团簇尺寸的增加,团簇的平均结合能呈上升趋势.最高占据轨道和最低未占据轨道之间的能隙,电子亲和势,和电离势呈现明显的奇偶变化,团簇的幻数为n=2,4,6.更多还原

【Abstract】 The Dmol~3 simulation software package based on density functional theory have been applied to optimize the geometry structures of Au_nCd_n( 1≤n≤6) clusters. This academic analyzes their energy and electronic properties. The simulation results show that under these circumstances( n = 1 or 2),the lowest-energy structure of clusters is plane structure; the atom increasing( n = 3 to 6),it evolves to a three-dimensional structure.With the increasing of the cluster size,the average atom cohesive energy assumes the trend of escalation. It is found that the magic number of clusters are invariably 2,4,6. And the odd-even oscillation effect occurs to the energy gap between HOMO( Highest Occupied Molecular Orbital) and LUMO( Lowest Unoccupied Molecular Orbital),electron affinity and ionization potentials.更多还原