文献类型：期刊文献

英文题名：Theoretical study of the structures and electronic properties for NiX (X = Na-Cl) clusters

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：Song, W[1];Song, W[2];Wang, JL[3]

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), Henan Inst Technol, Sch Sci, Xinxiang 453003, Henan, Peoples R China;[2]corresponding author), Xinxiang Univ, Sch 3D Printing, Xinxiang 453003, Henan, Peoples R China;[3]corresponding author), Xinxiang Univ, Sch Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China.|[11071]新乡学院;

年份：2020

卷号：126

期号：7

外文期刊名：APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000542659100001)】；

基金：The authors thank the National Natural Science Foundation of China for financial support (Grant Nos: 11705157 and 21673220). This work is also supported by the 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 the Computing Center of Jilin Province for essential support.

语种：英文

外文关键词：First-principles; Magnetic property; Charge transfer; Density of states; Stability

摘要：Using the first-principles calculations, we study the structural, electronic and magnetic properties of the neutral and ionic Nin-1X (n = 19-23;X = Na-Cl) clusters. The calculations are performed using the density functional theory with the PBE exchange-correlation energy functional. The results reveal that the most stable structures of Nin-1X (X = Na, Mg, Al, Si) clusters are all similar to those of corresponding Ni(n)clusters, while there are substantial structural deformations of Nin-1X (X = P, S, Cl) clusters. From the optimized results, a systematic analysis is carried out to obtain the relative stability, charge transfer, magnetic moments, density of states, electron affinity and ionization potential of Nin-1X clusters. Our findings also suggest how to change the stability, electronic and magnetic properties by doping different atoms in Ni clusters.