Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon

The structure and electronic structure of the ground state of a variety of octahedral molecules that contain eight- and nine-membraned rings were calculated. All calculations were performed with the DMOL3 program in the MSI Cerius2 suite. Geometry optimizations and energies were calculated using a given functional. Finally, the resulting data was analyzed.