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Theoretical study of hydrogenated tetrahedral aluminum clusters

✍ Scribed by Kazuhide Ichikawa; Yuji Ikeda; Ayumu Wagatsuma; Kouhei Watanabe; Paweł Szarek; Akitomo Tachibana

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
275 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al~4~) 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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