Electronic and Structural Properties of Caged Metal Clusters

Abstract

Using self-consistent molecular orbital theory and density functional methods we have calculated the electronic structure and stability of a novel class of caged metal clusters consisting of more than one element. These include metallo-carbohedrenes composed of transition metal and carbon atoms in the shape of a dodecahedron and compound clusters consisting of Al, C, and Si atoms in the shape of an icosahedron. These clusters possess unique properties due to their geometric structure, nature of bonding, and electronic structure. The potential for using these clusters as building blocks for novel materials is discussed.