First-Principles Investigation of Trimetallic Clusters: GaMnLi n ( n = 1–12)
作者: Jianfei ZhangLixia ZhaoXiaojuan FengHongyu ZhangMeng ZhangYouhua Luo
作者单位: 1East China University of Science and Technology
刊名: Journal of Cluster Science, 2017, Vol.28 (4), pp.2323-2335
来源数据库: Springer Journal
DOI: 10.1007/s10876-017-1226-9
关键词: Density functional theoryTrimetallic clusterLithium clusters
英文摘要: The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Li n ( n = 1–12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Li n +2 partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Li n clusters. The HOMO–LUMO gaps, the vertical ionization potentials and the vertical electron affinities have also been analyzed and compared with the pure lithium clusters. The magnetism calculations demonstrate that the magnetic moments of GaMnLi n clusters show a tunable magnetic properties with the increasing number of Li atoms.
原始语种摘要: The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Li n ( n = 1–12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Li n +2 partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Li n clusters. The HOMO–LUMO gaps, the vertical ionization potentials and the vertical electron affinities have also been analyzed and compared with the pure lithium clusters. The magnetism calculations demonstrate that the magnetic moments of GaMnLi n clusters show a tunable magnetic properties with the increasing number of Li atoms.
全文获取路径: Springer  (合作)
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来源刊物:
影响因子:1.111 (2012)

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关键词翻译
关键词翻译
  • functional 功能的
  • relative 相对的
  • vertical 垂线
  • isomers 等比值线
  • magnetism 
  • lithium 
  • systematically 系统地
  • tunable 可(协)调
  • compared 肿瘤和正常组织细胞周期的比较
  • binding 装订