【摘要】 应用密度泛函理论,对TMAu₅（TM=Y-Cd）团簇的稳定结构与电磁特性进行详细计算.优化结果显示,TM与Au形成较大配位数的结构为TMAu₅的基态结构,其中除TMAu₅（TM=Y-Nb）为立体结构外,其余全部为平面结构.通过计算TMAu₅的平均结合能和能隙,探讨其相对稳定性和化学活性,发现除了Mo、Rh、Pd和Cd之外的其他TM原子明显地加强主团簇的稳定性;相比Au6而言,除了Ag Au₅之外的TMAu₅（TM=Y-Pd,Cd）的化学活性较强.Mülliken布局分析显示,电荷转移方向总是从TM原子转移到Au原子上.磁矩计算结果显示,TMAu₅的总磁矩在0⁴μB之间变化,其中TMAu₅（TM=Mo-Pd）的总磁矩主要来源于TM原子的磁矩,而TM原子的磁矩主要是由TM的4d电子的磁矩提供.上述特征暗示,TMAu₅可能在设计可调制磁矩的新材料中具有潜在的应用前景.更多还原

【Abstract】 Density functional calculations have been performed for the structural,electronic,and magnetic properties of TMAu₅（TM = Y-Cd） clusters. Geometry optimizations indicate that the TM atoms in the most stable structure of TMAu₅ prefer to occupy the most highly coordinated position. The ground-state clusters possess a planar structure except TMAu₅（TM = Y-Nb） which adopt threedimensional structure. The relative stability and chemical activity are investigated through the averaged binding energy and energy gap for the most stable TMAu₅ clusters. It is found that the TM atoms（excluding the Mo,Rh,Pd and Cd atoms） can enhance the stability of the host cluster. The chemical activity of TMAu₅ clusters,except for Ag Au₅,is higher than that of the Au6 cluster. Mülliken population analyses suggest that the charge always transfers from the TM atom to Au atoms. The magnetism analyses show that the total magnetic moment of these TMAu₅ clusters varies from 0 to 4 μBand is mainly localized on the TM atom for TM = Mo-Pd,the 4 d electrons in TM atom play a dominant role in the determination of the magnetism of the TM atom in TMAu₅ clusters. The above characteristics suggest that TMAu₅ could have potential utility in new nanomaterials with tunable magnetic moment.更多还原