Theoretical study of hydrogenated tetrahedral aluminum clusters

• Published in: International journal of quantum chemistry Vol. 111; no. 14; pp. 3548 - 3555
• Main Authors: Ichikawa, Kazuhide, Ikeda, Yuji, Wagatsuma, Ayumu, Watanabe, Kouhei, Szarek, Paweł, Tachibana, Akitomo
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15-11-2011
• Subjects: hydrogenated aluminum cluster; stress tensor; theory of chemical bond; wave function analysis
• ISSN: 0020-7608; 1097-461X
• DOI: 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011