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 W.; Ma P.-F.; Fu Z.; Wang J.-L.; Zhang W.

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, 130012, Jilin, China

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

通讯机构：[3]School of Physics and Electronic Engineering, Xinxiang University, Xinxiang, 453003, 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：Scopus(收录号：2-s2.0-85078313586)

语种：英文

外文关键词：Charge transfer; Density functional theory; Electronic property; Magnetic moment; 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. ? 2020, Springer-Verlag GmbH Germany, part of Springer Nature.