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- W2362168522 abstract "The ground-state structures,electronic and magnetic properties of B_nTi (n=1～12) clusters are systematically studied with the generalized gradient approximation based on the density functional theory.Results reveal that the ground-state structures for the small B_nTi clusters favor planar or quasiplanar structures,while starting from n=6,the three-dimensional structure with most Ti-B bonds dominates the growth pattern.The calculated second-order energy difference manifests that the magic numbers of stability are 3,7,10 for the B_nTi clusters.The results of Mulliken population analysis indicate that there is the charge transfer from Ti to B site and the coexistence of ionic and covalent bonding characteristics.The total magnetic moments of the B_nTi clusters range from 0 to 2 μB except the BTi (5μB) clusters,and are mainly provided by the 3d orbital of Ni atom and some B atoms.The magnetic moment of the B atoms in B_3Ti and B_7Ti clusters exhibits the antiferromagnetic alignment." @default.
- W2362168522 created "2016-06-24" @default.
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- W2362168522 date "2011-01-01" @default.
- W2362168522 modified "2023-09-25" @default.
- W2362168522 title "Structural,electronic and magnetic properties of the B_nTi (n=1～12) clusters" @default.
- W2362168522 hasPublicationYear "2011" @default.
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