Structures and energies of isolobal (BCO)n and (CH)n cages

The structures and energies of isolobal (CH)n and (BCO)n polyhedral species are computed at the B3LYP density functional theory level. Unlike the (CH)n cages, the most stable (BCO)n polyhedra (n greater than equal to 10) prefer structures with the largest numbers of three-membered rings.