文献类型：期刊文献

英文题名：Magnetic Superatoms in VLin (n=1-13) Clusters: A First-Principles Prediction

作者：Zhang, Meng[1];Zhang, Jianfei[1];Feng, Xiaojuan[1];Zhang, Hongyu[1];Zhao, Lixia[1];Luo, Youhua[1];Cao, Wei[2]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Univ Oulu, Dept Phys, FIN-90014 Oulu, Finland

年份：2013

卷号：117

期号：48

起止页码：13025

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20135117099447);WOS:【SCI-EXPANDED(收录号:WOS:000328100800037)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant No. 11204079 and 11304096), by the Natural Science Foundation of Shanghai (Grant No. 12ZR1407000), and the Fundamental Research Funds for the Central Universities (No. WM1214043). The Strategic Grant of Oulu University is also acknowledged.

语种：英文

外文关键词：Magnetic moments - Doping (additives) - Binding energy - Molecular orbitals - Lithium - Chemical stability - Lithium alloys

摘要：We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium-doped lithium clusters VLin (n = 1-13). The stabilities of VLin clusters were determined through geometrical and electronic optimizations. It is found that the growth pattern of VLin in 3-space follows adding a LA atom capped on VLin-1 dusters. All doped clusters show larger relative binding energies compared with pure Lin+1 partners and display tunable magnetic properties. When n = 8-13, the VLin clusters adopt a cage-like structure with an endohedral V atom and are identified as superatoms with their magnetic moments successively decreasing from 5 to 0 mu(B). The isolated VLi8 superatom is emphasized due to its robust magnetic moment as well as high structural and chemical stability analogue of a single Mn2+ ion. Molecular orbitals analysis shows that VLi8 has an electronic configuration of 1S(2)1P(6)1D(5), exhibiting Hund's filling rule of maximizing the spin-like atoms. Electronic shell structures of 1S(2) and 1P(6) are virtually unchanged in Li-9 cluster as the V atom substitutes for the embedded Li atom, indicating that the electron-shell-closing model is valid for explaining its structures and stabilities. The results show that the tailored magnetic building blocks for nanomaterials can be formed by seeding magnetic dopants into alkali metal cluster cages.