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在UBP86/LANL2DZ和UBP86/def2-TZVP水平下详细研究了AumNin(m+n≤6)团簇的几何结构和电子性质.详细地分析了团簇的结构特征,平均结合能,垂直电离势,垂直电子亲和能,电荷转移以及成键特征.所有混合团簇中,镍原子趋于聚集到一起,形成最多Ni—Ni键,金原子分布在镍原子聚集体周围以形成最多Au—Ni键.Ni原子较少团簇的电子性质与纯金团簇类似,呈现一定奇偶振荡.混合团簇中存在镍到金原子间的电荷转移.Ni原子较少团簇中,自旋电子主要定域在Ni原子上,Ni原子较多团簇中,Au原子明显受到自旋极化.混合团簇的分波态密度表明,AuNi混合团簇对小分子的反应活性要高于纯金团簇.
The geometrical and electronic properties of AumNin (m + n≤6) clusters have been investigated in detail at UBP86 / LANL2DZ and UBP86 / def2-TZVP levels.The structural features, average binding energy, vertical ionization potential, Vertical electron affinity, charge transfer and bond formation.In all the mixed clusters, the nickel atoms tend to gather together to form the most Ni-Ni bonds, and the gold atoms distribute around the nickel atoms to form the most Au-Ni bonds The electronic properties of fewer Ni clusters are similar to those of pure Au clusters, showing some odd-even oscillations.The charge transfer between Ni and Au atoms exists in the mixed clusters, and in the clusters with fewer Ni atoms, On the Ni atom, the Au atom is obviously spin-polarized in the clusters with more Ni atoms, and the densities of the mixed clusters indicate that the AuNi clusters have higher reactivity to small molecules than the pure Au clusters.