Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters

Autor:	Ichikawa, Kazuhide, Ikeda, Yuji, Wagatsuma, Ayumu, Watanabe, Kouhei, Szarek, Pawel, Tachibana, Akitomo
Rok vydání:	2011
Předmět:	Physics - Atomic and Molecular Clusters Physics - Chemical Physics
Zdroj:	Int. J. Quant. Chem. 111, 14, 3548-3555 (2011)
Druh dokumentu:	Working Paper
DOI:	10.1002/qua.22848
Popis:	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. Comment: 15 pages, 7 figures, published online, International Journal of Quantum Chemistry
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1107.0793 Zobrazit plný text záznamu View this record from Arxiv