Structural and magnetic properties of Ti12M clusters (M=Sc to Zn) |
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| Institution: | 1. Department of Physics, Yancheng Institute of Technology, Jiangsu 224051, China;2. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China;1. Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry, National Engineering Laboratory for Resource Development of Endangered Crude Drugs in Northwest of China, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi''an 710062, China;2. College of Chemistry & Chemical Engineering, Xianyang Normal University, Xianyang 712000, China;1. Institute of Carbon Science and Technology, Shinshu University, Nagano 380-8553, Japan;2. Nissin Kogyo Co. Ltd., 801 Kazawa, Tomi-shi, Nagano 386-8505, Japan;1. College of Science and Technology, Xinyang College, Xinyang 464000, China;2. College of Chemistry and Chemical Engineering, Xinyang Normal University, Xinyang 464000, China;3. School of Chemistry and Chemical Engineering, Zhou Kou Normal University, Zhou Kou 466001, China |
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| Abstract: | The geometries, electronic, and magnetic properties of the 3d atom doped icosahedron (ICO) Ti12M (M=Sc to Zn), where a dopant atom replaces either the centra l(Ti12Mc) or surface (Ti12Ms) Ti atom in ICO Ti13 cluster, have been systematically investigated by using the density functional theory. The structures of all the optimized Ti12Mc and Ti12Ms clusters are distorted ICO. Sc, Ni, Cu, and Zn atoms prefer to displace surface Ti atom, V, Cr, Mn, and Fe atoms prefer to displace central Ti atom. The position of impurity atom depends on the strength of the interaction between the central atom and the surface atoms. As compared to the pure Ti13 cluster, Ti12Mc and Ti12Ms (M=V, Fe, Co, and Ni) clusters are more stable, Ti12Mc and Ti12Ms (M=Sc, Cr, Mn, Cu, and Zn) are less stable. Both Ti12Nis and Ti12Nic are magic clusters, which originate from their electronic as well as geometric closed shells. Because the exchange interaction prevails over the crystal field in Ti12M clusters, the valence electrons fill molecular orbitals in terms of Hund’s rule of maximum spin. |
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| Keywords: | Nanostructures Ab initio calculations Electronic structure Magnetic properties |
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