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arXiv · 1107.0793

Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters

Kazuhide Ichikawa·Yuji Ikeda·Ayumu Wagatsuma·Kouhei Watanabe·Pawel Szarek·Akitomo Tachibana
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Abstract

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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Kazuhide Ichikawa, Yuji Ikeda, Ayumu Wagatsuma, Kouhei Watanabe, Pawel Szarek, Akitomo Tachibana. 2011-07-05. Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters. https://doi.org/10.1002/qua.22848

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