中国有色金属学报 2003年12月 关键词: 电子结构; 成键特征; ZrMn2; TiMn2 [gap=994]Key words: electronic structure;bond character; ZrMn2; TiMn2
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The electronic properties, bonding character and stability of 2,6-dimethylaniline molybdate derivatives Mo_6O_(18)R~(2-) and MO_6O_(17)R_2~(2-) were investigated by density functional theory (DFT).
1.采用密度泛函理论方法讨论六钼酸盐有机胺衍生物的电子性质,有机胺与六钼酸盐的成键特征,以及双取代2,6-二甲基苯胺钼酸盐衍生物的相对稳定性。
参考来源 - Linquist型，Stranberg型及Keggin型多金属氧酸盐衍生物性质的密度泛函理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
分析了石墨微晶结构与成键特征，研究了石墨微晶中边缘碳原子与基平面碳原子的电化学特性。
The electrochemical characteristics of carbon atoms on the edge and basal plane were determined by analyzing structure of graphite crystal and bond of different carbon atoms.
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.
利用自然键轨道理论（NBO）和分子中的原子理论（AIM）分析了这些异构体的成键特征、相对稳定性。
Theories of nature bond orbital(NBO)and atoms in molecules (AIM) were used to discuss bond nature and relative stabilities of such conformers.
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