Reactivity and Regioselectivity of Aluminum Nanoclusters: Insights from Regional Density Functional Theory

Abstract

The structure and bonding in charged and doped aluminum clusters have been investigated using Regional Density Functional Theory (RDFT). The RDFT method provides a measure of the electronic stress tensor from which it is possible to determine bond indices and electronic chemical potential. We find that the distribution of bond indices on the surface of Al12X clusters provides not only an understanding of the internal bonding and stability but also some insight into the regioselectivity observed in reactions of the clusters.