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Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters
Xi-hui Cheng*1,2, Da-jun Ding*2, Yong-gang Yu1, Ming-xing Jin2
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
Abstract:
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.
Key words:  Density function theory, electronic properties, Cu doped Al clusters
FundProject:
Cu原子掺杂在Al团簇中的结构和电子性质
成西会*1,2, 丁大军*2, 余永刚1, 金明星2
1.南京理工大学能源与动力工程学院,南京210094;2.吉林大学原子与分子物理研究所, 长春130012
摘要:
利用密度泛函理论,对Aln(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.
关键词:  密度泛函理论,电子性质,Cu原子掺杂Al团簇
DOI:10.1088/1674-0068/25/02/169-176
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