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。

Structural features, binding energies, vertical ionization potentials, vertical electron affinity, charge transfers, and binding characters were evaluated for each au-ni binary cluster.

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得到了它的电子结构，包括分子丛轨道能量本征值谱、态密度、电荷转移等等结果。

It's electronic structure, including spectrum of the ground state valence levels, density of states, and the charge transfer between adsorbate and substrate, is obtained.

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过渡金属电荷转移配合物的电荷分离是光能转化为电能的光物理过程，与配合物的电子结构密切相关。

The process of charge separation of transition metal charge-transfer complexes involves the conversion of photo-energy into electrical energy, closely related to their electronic structures.

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