title: Structure and stability of Al13I clusters.
abstract: We have performed density functional calculations for the structures and stabilities of Al(13)I at the scalar relativistic pseudopotential and all-electron levels of theory. The Al(13) moiety in Al(13)I is significantly distorted and structurally similar to an Al(13) 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(13)I cluster has a large Al(13)-I binding energy of 3.11 eV and is more stable, as charge transfer to the electronegative I atom is larger.
authors.affiliation: Computational Chemistry Laboratory, Corporate R&D, LG Chem Ltd. Research Park, Daejeon 305-380, South Korea. ykhan@lgchem.com
authors.forename: Young-Kyu
authors.initials: YK
authors.lastname: Han
authors.forename: Jaehoon
authors.initials: J
authors.lastname: Jung