Structure and stability of Al13I clusters

Abstract

We have performed density functional calculations for the structures and stabilities of Al13I at the scalar relativistic pseudopotential and all-electron levels of theory. The Al13 moiety in Al13I is significantly distorted and structurally similar to an Al13 cation, where the natural population is -0.27e for the I atom. Unlike other Al 13-M (M = H, alkali metals, and coinage metals) clusters, a C s -ontop structure was found to be the most stable form. The Al 13I cluster has a large Al13-I binding energy of 3.11 eV and is more stable, as charge transfer to the electronegative I atom is larger. © 2004 American Institute of Physics.