...密度泛涵理论； 成键特性； 电子结构[gap=987]Key words: Ag6Sn2O4 crystal; density-functional theory; bonds characteristic; electron structure...
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分析了V - N -空位复合体的成键特性和电荷转移情况。
The bond characteristics and charge transfer in the V-N-vacancy complex are analyzed.
研究同时分析了这三个重要异构体的成键特性、计算了生成热等相关热力学性质。
Furthermore, the electronic structures and bonding nature of NCCS, CNCS, and CCNS isomers were analyzed.
碳是一种非常独特的元素，碳原子之间、碳原子和其它原子之间借助多种多样的成键方式形成形态、结构和特性各异的物质。
Carbon is a unique element, and it can be to form varied structures through kinds of electrostatic bonding ways between carbon atoms.
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