中国物理B ›› 2012, Vol. 21 ›› Issue (9): 93601-093601.doi: 10.1088/1674-1056/21/9/093601
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
张秀荣a, 杨星b, 丁迅雷c
Zhang Xiu-Rong (张秀荣)a, Yang Xing (杨星)b, Ding Xun-Lei (丁迅雷)c
摘要: The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have the potential utility in designing new spintronic nanomaterials with tunable magnetic properties.
中图分类号: (Electronic and magnetic properties of clusters)