Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters  

作　　者：Xi-hui Cheng Da-jun Ding Yong-gang Yu Ming-xing Jin 

机构地区：[1]School of Energy and Power Engineering,NanJing University Of Science and Technology,Nanjing 210094,China [2]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Journal of Chemical Physics》2012年第2期169-176,I0003,共9页化学物理学报（英文）

基　　金：The work was supported by the National Natural Science Foundation of China （No.10374036 and No. 10374037） and the Chinese Academic of Engineering Physics （No.51480030105JW1301）.

摘　　要：Using density function theory （DFT）, the Cu-doped Aln （n=1-15） clusters have been stud- ied. The electron affinity, 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.

关 键 词：Density function theory electronic properties Cu doped A1 clusters 

分 类 号：O561.1[理学—原子与分子物理] TN929.5[理学—物理]