文献类型：期刊文献

英文题名：Structures and electronic properties of germanium-doped Ni-n clusters, n=13-23

作者：Song, Wei[1];Li, Hua-qiang[2];He, Chao-zheng[3];Zhang, Wei[4,5]

第一作者：宋薇

通讯作者：Zhang, W[1];Zhang, W[2]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[2]Xinxiang Univ, Sch Int Educ & Exchange, Xinxiang 453003, Peoples R China;[3]Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China;[4]Jilin Univ, Int Joint Res Lab Nanomicro Architecture Chem, Changchun 130012, Jilin, Peoples R China;[5]Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, 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), Jilin Univ, Int Joint Res Lab Nanomicro Architecture Chem, Changchun 130012, Jilin, Peoples R China;[2]corresponding author), Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China.

年份：2017

卷号：91

期号：11

起止页码：2180-2187

外文期刊名：RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20174004230943);Scopus(收录号：2-s2.0-85030152399);WOS:【SCI-EXPANDED(收录号:WOS:000412092100019)】；

基金：This work is supported by the Natural Science Foundation of He'nan Department of Education (grant nos. 15B150010 and 15A140032) and Foundation of 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 Xinxiang University Doctor Initial Research Program (grant nos. 1366020018 and 1366020039) and Science and Technology Innovation Fund of Xinxiang university (grant nos. 15ZP01 and 15ZB25). The computational resource is partly supported by the Performance Computing Center of Jilin University, China.

语种：英文

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

摘要：The magnetic property and electronic properties such as binding energy, charge transfer, ionization potential and electron affinity of the Ni Gen-1 (n = 13-23) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments decrease with the addition of Ge atom. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.