title: Endohedral nickel, palladium, and platinum atoms in 10-vertex germanium clusters: competition between bicapped square antiprismatic and pentagonal prismatic structures.
abstract: Density functional theory predicts significant differences in the preferred structures of endohedral M@Ge10z (M = Ni, Pd, Pt; z = 0, 2-, 4-) clusters upon a change of the central metal atom in otherwise isoelectronic systems. For the neutral clusters M@Ge10 the global minima are singlet bicapped square antiprisms. However, triplet regular pentagonal prismatic structures become increasingly energetically competitive in the series Ni --> Pd -> Pt. The pentagonal prismatic dianions M@Ge10(2-) (M = Ni, Pd, Pt) appear to have closed shell structures and are the global minima for palladium and platinum. However, the global minimum for Ni@Ge102- is the capped square antiprism suggested by the Wade-Mingos rules. A number of singlet low-energy unsymmetrical structures are found for the tetraanions M@Ge10(4-). However, for the palladium and platinum tetraanions triplet pentagonal prismatic structures are energetically competitive with the unsymmetrical structures.
authors.affiliation: Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.
authors.forename: R B
authors.initials: RB
authors.lastname: King
authors.forename: I
authors.initials: I
authors.lastname: Silaghi-Dumitrescu
authors.forename: M M
authors.initials: MM
authors.lastname: Uţa