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.
通过CO分子接近表面时各分子轨道能量本征值的变化，讨论了各轨道的成键、反键特征。
The bonding and antibonding character for the CO valence level have also been studied by analysis of the variations of the molecular eigenvalues when the CO molecule approaches the surface.
通过CO分子接近表面时各分子轨道能量本征值的变化，讨论了各轨道的成键、反键特征。
The bonding and antibonding character for the CO valence level have also been studied by analysis of the variations of the molecular eigenvalues when the CO molecule approaches the surface.
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