A First Principles Study of Alumina Nanoparticles.

A preliminary study of the alumina nanoparticles were conducted using density functional theory based first principles approach. The clusters consist of 5 – 32 atoms, with a size up to 1.4 nm. Both stoichiometric and nonstoichiometric clusters were included in the investigation. The structural change and energetics of these clusters were investigated. The results showed a trend of increasing stability with increasing size for the clusters. Stoichiometric clusters are generally more stable than the under-oxidized counterparts. Electronic structure analysis showed that these nanosized alumina particles have a narrower band gap than the bulk alumina material, and some particles are magnetic. © 2004 American Institute of Physics [ABSTRACT FROM AUTHOR]