文献类型：期刊文献

英文题名：Structures and magnetic properties of Ni (n) (n=36-40) clusters from first-principles calculations

作者：Song, W.[1];Wang, B.[1];Guo, K.[2];Zhang, W.[3,4]

第一作者：宋薇

通讯作者：Song, W[1]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang, Peoples R China;[2]Shale Oil Plant Fushun Min Grp Co Ltd, Fushun, Peoples R China;[3]Jilin Univ, Int Joint Res Lab Nanomicro Architecture Chem, Changchun, Jilin, Peoples R China;[4]Jilin Univ, Inst Theoret Chem, Changchun, Jilin, 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), Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang, Peoples R China.|[110717]新乡学院物理与电子工程学院;[11071]新乡学院;

年份：2016

卷号：57

期号：5

起止页码：868-874

外文期刊名：JOURNAL OF STRUCTURAL CHEMISTRY

收录：;Scopus(收录号：2-s2.0-85006127224);WOS:【SCI-EXPANDED(收录号:WOS:000390016500004)】；

基金：This work is supported by the National Natural Science Foundation of China for financial support (Grant Nos.: 20921002, 21273219, 21203174) and Jilin Province (20130522141JH). The computational resource is partly supported by the Performance Computing Center of Jilin University, China. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work was also supported by the Director for Energy Research, Office of Basic Energy Sciences including a grant of computer time at the National Energy Research Supercomputing Center (NERSC) in Berkeley.

语种：英文

外文关键词：nickel clusters; first-principle; magnetic properties

摘要：A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Ni (n) (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni-7 core (a pentagonal bipyramidal structure) except Ni-38 cluster. The lowest-energy structure of Ni-38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.