文献类型：期刊文献

英文题名：First-principles studies on the doping effect of Ni n?1 TM (n?=?13, 19, 55)

作者：Song W.; Kuang T.; Fu Z.; Wang J.-L.; Zhang W.; Ma P.-F.

机构：[1]Department of Electronic Communication Engineering, Henan Institute of Technology, Xinxiang, 453003, China;[2]School of 3D Printing, Xinxiang University, Xinxiang, 453003, China;[3]College 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：Department of Electronic Communication Engineering, Henan Institute of Technology, Xinxiang, 453003, China

年份：2019

卷号：1152

起止页码：32-40

外文期刊名：Computational and Theoretical Chemistry

收录：Scopus(收录号：2-s2.0-85061912228)

语种：英文

外文关键词：Charge transfer; Density functional theory; Density of states; Dope; Magnetic property

摘要：The structural and electronic properties of different transition-metal atoms (TM = Cr, Mn, Fe, Co, Cu, Zn, Pd, Ag, Pt, Au) doped into Ni n neutral and ionic clusters (n = 13, 19, 55) were investigated using density functional theory calculations with the PBE exchange-correlation energy functional. The properties of the Ni n?1 TM clusters differed substantially from those of Ni n , implying that the substitution of a transition-metal atom (TMA) strongly affected the stability and electronic properties of the resultant clusters. The cluster size effect and element type influence are discussed. The stability and the total magnetic moments of Ni n?1 TM neutral and ionic clusters were found to increase as a function of cluster size. The size of the clusters had little effect on the amount of charge transferred. The AIP decreased with increasing cluster size, while the AEA is exhibited the opposite trend. All of the aforementioned electronic properties exhibited different degrees of variation due to doping of different TMAs. ? 2019