title: Al-H bond formation in hydrated aluminum oxide cluster anions.
abstract: Quantum chemical calculations have been performed to investigate the interaction of a water molecule with gas phase aluminum oxide cluster anions. While oxygen-rich clusters (AlxOy-,x<y) (including Al2O3- which resembles the stoichiometry of bulk alumina) form hydroxides as the end product, many aluminum-rich clusters (AlxOy-,x>y) generate metal hydrides. These hydride species are, in many cases, 30-35 kcal/mol more stable than their hydroxide counterparts. Our observations on such competing reaction pathways may be useful to understand the catalytic role of alumina nanoparticles in many chemical reactions.
authors.affiliation: Department of Chemistry, Indiana University Bloomington, Indiana 47405-7102, USA.
authors.forename: Ujjal
authors.initials: U
authors.lastname: Das
authors.forename: Krishnan
authors.initials: K
authors.lastname: Raghavachari