文献类型：期刊文献

英文题名：First-Principles Study of the Structures and Electronic Properties of Ni Aln-1 (n=2-20) Clusters

作者：Song, W.[1];Wang, B.[1];Li, H-Q.[3];Wang, J-L.[1];He, C-Z.[2]

第一作者：宋薇

通讯作者：He, CZ[1]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang, Peoples R China;[2]Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang, Peoples R China;[3]Xinxiang Univ, Sch Int Educ & Exchange, Xinxiang, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang, Peoples R China.

年份：2018

卷号：59

期号：3

起止页码：520-528

外文期刊名：JOURNAL OF STRUCTURAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000437830500004)】；

基金：This work is supported by the Natural Science Foundation of the He'nan Department of Education (grant Nos. 15B150010 and 15A140032) and the Foundation of the He'nan Educational Committee (grant No. 132300410007), and the Henan Joint Funds of the National Natural Science Foundation of China (grant No. U1404216). This work is also supported by the Xinxiang University Doctor Initial Research Program (grant Nos. 1366020018 and 1366020039) and the Science and Technology Innovation Fund of the Xinxiang University (grant Nos. 15ZP01 and 15ZB25). The computational resource is partly supported by the Performance Computing Center of the Jilin University, P. R. China.

语种：英文

外文关键词：magnetic property; charge transfer; ionization potential; electron affinity

摘要：The electronic properties, such as binding energy, magnetic property, charge transfer, ionization potential, and electron affinity, of Ni Aln-1 (n = 2-20) neutral and ionic clusters are studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments and ionization potential can decrease and increase with the addition of the Al atom, respectively. The calculated electron affinity has occurred with no significant change, except the Ni16Al cluster.