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.
基于价键电荷模型计算了碳纳米管的结合能随管径和手性角的关系。
Based on a model of charges at bonds, the binding energy with respect to diameter and chiral Angle of single-wall carbon nanotube have been studied.
从结合能、C O键长、轨道布居、态密度等方面比较了C与金属成键强度及CO分子被活化程度。
The chemisorption properties, including the length of CO bond, orbital population and density of states, are computed and analyzed respectively.
应用推荐