文献类型：期刊文献

英文题名：First-Principles Study of the Structures and Electronic Properties for NinGe (n=19-29) Clusters

作者：Song, Wei[1];Fu, Zhe[1];Liu, Tian-hui[4];Wang, Jin-long[1];Wang, Bin[1];Zhang, Wei[2];Yuan, Yuan[3]

第一作者：宋薇

通讯作者：Zhang, W[1];Yuan, Y[2]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[2]Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China;[3]Changchun Univ Technol, Sch Basic Sci, Changchun 130012, Jilin, Peoples R China;[4]Elect Informat Prod Supervis Inspect Inst Jilin P, Changchun 130022, 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, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China;[2]corresponding author), Changchun Univ Technol, Sch Basic Sci, Changchun 130012, Jilin, Peoples R China.

年份：2019

卷号：30

期号：1

起止页码：131-139

外文期刊名：JOURNAL OF CLUSTER SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000456582400016)】；

基金：This work is supported by the Natural Science Foundation of He'nan Department of Education (Grant Nos.: 15B150010; 18B430012 and 15A140032). 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：Using the density functional theory calculations with the PBE exchange-correlation energy functional, we have studied the magnetic property and electronic properties such as binding energy, embedding energy, charge transfer, ionization potential and electron affinity of the NinGe (n=19-29) neutral and ionic clusters. The addition of Ge atom can decrease the magnetic moments of Ni-n clusters except Ni-28 and Ni28+/-. The charge is transferred from Ge atom to Ni clusters. And the local maxima value has appeared at Ni25Ge cluster. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.