Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters
Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters
复制标题
3d 过渡金属掺杂 Pt6 簇中的手性结构和可调磁矩
DOI：
10.1088/1674-1056/21/9/093601
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发表时间：
2012-09
影响因子：
1.7
通讯作者：
Ding Xunlei
中科院分区：
文献类型：
--
作者：
Zhang Xiurong;Yang Xing;Ding Xunlei
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 the 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 ?B to 7 ?B, revealing that the MPt6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.
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