Cu原子掺杂在Al团簇中的结构和电子性质

利用密度泛函理论，对Al_n(n=1～15)团簇中掺杂Cu原子后的双金属团簇进行了研究，在结构优化的基础上，同时计算了双金属团簇的电子性质，即电子亲和能、电离势、Cu原子的Mulliken分布、平均极化率、极化率的各向异性、偶极矩及HOMO-LUMO能隙随团簇尺寸增加时的变化情况. 结果表明，Cu掺杂Al团簇的双金属团簇中也存在幻数结构，团簇的电子性质随团簇尺寸大小出现不规则的奇偶振荡变化. n=13的团簇电子亲和能和电离势与毗邻团簇相比，其变化要大于0.3和0.6 eV.

Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters

Using density function theory (DFT), the Cu-doped Aln (n=1?15) clusters have been stud-ied. The electron a±nity, ionization potential, Mulliken population analysis of Cu, mean polarizability, polarizability anisotropy, dipole moments and HOMO-LUMO gaps have also been calculated on the basis of optimized geometries. The results indicate that there is magic numbers in copper-doped aluminum clusters and electronic characteristic depended on the size of clusters. As n=13, the electron affinity and ionization potential of cluster changed more than 0.3 and 0.6 eV respectively, compared with neighborhood clusters.