Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters

Details Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters

2011-07-05

arxiv.org/abs/1107.0793v1

Int. J. Quant. Chem. 111, 14, 3548-3555 (2011)

Physics

Atomic and Molecular Clusters

15 pages, 7 figures, published online, International Journal of Quantum Chemistry

Scientific paper

10.1002/qua.22848

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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