文献类型：期刊文献

英文题名：First-principles study of medium-scale X-atoms-doped nickel clusters Nin-1X (X = C, Si, Ge, Sn, Pb; n=19-23)

作者：Song, Wei[1,2];Ma, Peng-fei[2];Fu, Zhe[3];Wang, Jin-long[3];Zhang, Wei[4]

第一作者：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, Sch 3D Printing, Xinxiang 453003, Henan, Peoples R China;[3]Xinxiang Univ, Sch Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[4]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, Sch Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[2]corresponding author), Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China.|[11071]新乡学院;

年份：2020

卷号：139

期号：2

外文期刊名：THEORETICAL CHEMISTRY ACCOUNTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000511702800001)】；

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：Density functional theory; Magnetic moment; Charge transfer; Electronic property; Stability

摘要：Structural, electronic and magnetic properties of the neutral and ionic Nin-1X (X = C, Si, Ge, Sn, Pb; n = 19-23) clusters have been investigated using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculations have shown that for the most stable structures of all Nin-1X clusters, only Si atom prefers to locate in the center position, while for the other atoms, the impurity usually adopts the surface position. Based on the most stable Nin-1X clusters, the properties including binding energy per atom, embedding energy, charge transfer, ionization potentials, electron affinities and especially magnetic properties have been discussed.