Distortions from Octahedral Symmetry in Hypoelectronic Six-Vertex Polyhedral Clusters of the Group 13 Elements Boron, Indium, and Thallium as Studied by Density Functional Theory

Abstract

The following optimized structures have been obtained for the six-atom icosogen clusters (Ic6z-: z = 4, 6, 8; Ic = B, In, Tl) using density functional calculations: (a) Ic68-, regular octahedral geometry (Oh); (b) Ic66-, oblate (flattened) tetragonal bipyramidal (D4h) and oblate trigonal antiprismatic (D3d) geomtries; (c) Ic64-, C2v bicapped tetragonal (Ic = B) or D3d prolate (elongated) trigonal antiprismatic (Ic = In, Tl) geometries.