文献类型：期刊文献

英文题名：Structural, electronic and magnetic properties of NM-doped Ni clusters (NM=Cu, Ag, Au)

作者：Song, Wei[1,2];Fu, Zhe[2];Wang, Jin-long[2];Zhang, Wei[3]

第一作者：宋薇;Song, Wei

通讯作者：Wang, JL[1];Zhang, W[2]

机构：[1]Henan Inst Technol, Sch Sci, Xinxiang 453003, Henan, Peoples R China;[2]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[3]Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China

第一机构：Henan Inst Technol, Sch Sci, Xinxiang 453003, Henan, Peoples R China

通讯机构：[1]corresponding author), Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[2]corresponding author), Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China.|[110717]新乡学院物理与电子工程学院;[11071]新乡学院;

年份：2019

卷号：1197

起止页码：147-153

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE

收录：;EI(收录号：20192907196222);Scopus(收录号：2-s2.0-85068912874);WOS:【SCI-EXPANDED(收录号:WOS:000487932000016)】；

基金：The authors thank National Natural Science Foundation of China for financial support (Grant Nos: 11705157 and 21673220). This work is also supported by Natural Science Foundation of He'nan Department of Education (Grant No: 18B430012) and the ninth group of key disciplines in He'nan province (Grant No. 2018119). We are grateful to Computing Center of Jilin Province for essential support.

语种：英文

外文关键词：First-principle; Magnetic property; Charge transfer; Relative stability

摘要：The lowest-energy structures of the noble metal atoms (NM=Cu, Ag, Au) doped into medium-scale Ni-n(n = 19-23) are obtained at the DFT-PBE level. The relative stability, electronic and magnetic properties of Nin-1NM clusters, in comparison with pure Ni-n clusters have been systematically investigated. The relative stability and chemical activity are analyzed based on the binding energy per atom, embedding energy and dissociation energy for the most stable clusters. It is found that only doping of Au atom can enhance the stability of Ni clusters. The weakening in the magnetic moment is obtained for Nin-1NM clusters compared to that of pure Ni clusters. The stability and the total magnetic moments of Nin-1NM are found to increase as a function of cluster size. And the charge transfer occurs from Ni clusters to the NM impurity. The Nin-1Au clusters both have larger AEA and AIP, which is due to the strong relativistic effects for Au clusters. (C) 2019 Published by Elsevier B.V.