Density-functional study of the structure and properties of Al13OH clusters

The studies on the structure and electronic properties of Al13OH clusters are carried out using a density functional theory with generalized gradient approximation. C1(I) and Ih ontop forms are the ground-state structures for neutral and anionic Al13OH, respectively; and the hollow form is not stable. The structure of Al13 moieties dramatically changes for Al13OH due to the charge transfer from Al13 cluster to OH. While the Al13 moieties can keep their structures because of the extra electron localized on the moiety in Al13OH− clusters. The binding strength of OH to Al13− and Al13 are similar in many cases. Population analysis shows that the bonding characteristic of these clusters is mainly ionic. For Al13OH− clusters, the ontop forms are more stable than the bridge forms. The large binding energy and HOMO-LUMO gap imply that neutral clusters would be physically and chemically stable.