氢化四面体铝团簇的理论研究
Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters
摘要：
采用量子化学从头计算方法，研究了四面体铝原子簇Al_4中铝原子簇的结构。计算结果表明，随着吸附氢原子的增加，铝氢键的稳定性增加，而铝氢键的稳定性降低。我们还利用最近发展起来的基于电子应力张量的方法对这些团簇的化学键进行了分析和讨论。
英文摘要：
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al-H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor.
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