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.
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.
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.
对C60掺杂酞菁铜的表面增强拉曼光谱（SERS）研究显示，C60与酞菁铜之间生成了电荷转移较小、结构比较松散的分子间电荷转移复合物。
The SERS signal of C60 _ doping CuPc indicates that an intermolecular complex due to charge transfer interaction may be formed between C60 and CuPc.
有机电荷转移复合物的光谱表征对于了解样品的电子结构、电性能和单晶结构相的归属是一种行之有效的手段。
Research of organic charge-transfer complex on the spectroscopy is helpful for understanding the band structure, conductivity, and crystal structure.
有机电荷转移复合物的光谱表征对于了解样品的电子结构、电性能和单晶结构相的归属是一种行之有效的手段。
Research of organic charge-transfer complex on the spectroscopy is helpful for understanding the band structure, conductivity, and crystal structure.
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