文献类型：期刊文献

英文题名：Tuning Magnetic Moments by 3d Transition-Metal-Doped Au₆ Clusters

作者：Zhang, Meng[1];He, Li-Ming[1];Zhao, Li-Xia[1];Feng, Xiao-Juan[1];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2009

卷号：113

期号：16

起止页码：6491

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000265383300022)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant 10747130) and the Foundation for the research starting of East China University of Science and Technology (Grant YK0157103).

语种：英文

摘要：The geometries, electronic, and magnetic properties of the 3d transition-metal-doped gold cluster: M@Au-6 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that all the ground states of the M@Au-6 clusters doped with an open d shells transition-metal atom are planar structures, in which the transition metal atom is located in the center of an Au-6 ring. All doped clusters show larger relative binding energies compared with pure Au-7 Cluster, indicating doping by 3d transition-metal atoms could stabilize the Au-6 ring and promote the formation of a new binary alloy cluster. The magnetism calculations demonstrate that the magnetic moments of M@Au-6 clusters vary from 0 to 4 mu(B) by doping different transition-metal atoms into Au-6 ring, suggesting that M@Au-6 Could have potential utility in new nanomaterials with tunable magnetic properties.