文献类型：期刊文献

英文题名：Structures and Electronic Properties of Ni-Al Alloy Clusters from First-Principles Calculations

作者：Song, Wei[1];Wang, Bin[1];Wang, Jin-long[1];Fu, Ling[3];Pu, Chun-ying[2];Xu, Xiu-mei[2];Zhu, Yong-sheng[2];He, Chao-zheng[2];Li, Gen-quan[2]

第一作者：宋薇

通讯作者：He, CZ[1]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[2]Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China;[3]Nanyang Normal Univ, Coll Agr Engn, Nanyang 473061, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China.

年份：2017

卷号：28

期号：5

起止页码：2575-2588

外文期刊名：JOURNAL OF CLUSTER SCIENCE

收录：;Scopus(收录号：2-s2.0-85019755103);WOS:【SCI-EXPANDED(收录号:WOS:000410837600015)】；

基金：This work is supported by the Natural Science Foundation of He'nan Department of Education (Grant Nos: 15B150010 and 15A140032) and Foundation of He'nan Educational committee (Grant No: 132300410007), and the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1404216). This work is also supported by Xinxiang University Doctor Initial Research Program (Grant Nos: 1366020018 and 1366020039) and Science and Technology Innovation Fund of Xinxiang university (Grant Nos: 15ZP01 and 15ZB25). The computational resource is partly supported by the Performance Computing Center of Jilin University, China.

语种：英文

外文关键词：Ni-Al alloy clusters; First-principle; Magnetic properties; Charge transfer; Density of states

摘要：Using the density functional theory calculations with the PBE exchange-correlation energy functional, we have studied the low-energy structures and electronic properties of Ni-Al alloy clusters for adsorbing or doping an aluminum atom to Ni-n (n = 13, 19, 23, 26, 29 and 55) clusters. The most stable structures of NinAl are viewed as adding an Al atom at the hollow triangle and rhombus site of the icosahedron (n = 13, 55) and double-icosahedron (n = 19, 23, 26 and 29) structures, respectively. For Nin-1Al, it can be seen that an Al atom gradually moves from surface (n = 13, 19, 23 and 26) to the interior site (n = 29, 55) in the most stable structures. The electronic properties of the Ni-Al alloy clusters including binding energies, magnetic properties, charge transfer and density of states have also been studied.