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, Wei

机构：[1] School of Science, Henan Institute of Technology, Xinxiang, 453003, China; [2] School of 3D Printing, Xinxiang University, Xinxiang, 453003, China; [3] School of Physics and Electronic Engineering, Xinxiang University, Xinxiang, 453003, China; [4] Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin, 130012, China

第一机构：School of Science, Henan Institute of Technology, Xinxiang, 453003, China

通讯机构：[1]School of Science, Henan Institute of Technology, Xinxiang, 453003, China;[3]School of Physics and Electronic Engineering, Xinxiang University, Xinxiang, 453003, 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 and Processing

收录：EI(收录号：20202408829015);Scopus(收录号：2-s2.0-85086310499)

语种：英文

外文关键词：Calculations - Charge transfer - Electron affinity - Electronic properties - Ionization potential - Magnetic moments - Magnetic properties

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 Nin 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. ? 2020, Springer-Verlag GmbH Germany, part of Springer Nature.