文献类型：期刊文献

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

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

第一作者：Song, Wei

通讯作者：Ma, PF[1];Zhang, W[2]

机构：[1]Henan Inst Technol, Dept Elect Commun Engn, Xinxiang 453003, Peoples R China;[2]Xinxiang Univ, Sch 3D Printing, Xinxiang 453003, Peoples R China;[3]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[4]Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China

第一机构：Henan Inst Technol, Dept Elect Commun Engn, Xinxiang 453003, Peoples R China

通讯机构：[1]corresponding author), Xinxiang Univ, Sch 3D Printing, Xinxiang 453003, Peoples R China;[2]corresponding author), Jilin Univ, Inst Theoret Chem, Changchun 130012, Jilin, Peoples R China.|[11071]新乡学院;

年份：2019

卷号：1152

起止页码：32-40

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000465052500005)】；

基金：The authors thank National Natural Science Foundation of China for financial support (Grant No: 11705157). This work is also supported by Natural Science Foundation of He'nan Department of Education (Grant Nos: 15B150010; 18B430012 and 15A140032), Science and Technology Innovation Fund of Xinxiang university (Grant no. 15ZP01 and 15ZB25) 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 property; Charge transfer; Dope; Density of states

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 Nin-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 Nin-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.