DENSITY FUNCTIONAL STUDY OF STRUCTURE AND STABILITY OF Al7OH CLUSTERS

Abstract

We studied the structure and electronic properties of Al 7 OH clusters using density functional theory with generalized gradient approximation. OH prefers to the ontop site of Al atoms, and the hollow form is not stable. The Al 7 moieties can keep their structures in ontop form Al 7 OH cluster, while it dramatically changes for bridge form ones. The binding strength between Al 7 and OH are much larger than that of Al 7 I and Al 7 H . The bonding characteristic of Al 7– OH is mainly ionic according to the population analysis. Large binding energy, HOMO–LUMO gap, and high ionization potential imply that Al 7 OH cluster is physically high and chemically stable.