The structure and stability of B36N36 cages: a computational study
The structure and stability of 22 B36N36 cage molecules containing four-membered (F-4), five-membered (F-5), six-membered (F-6), eight-membered (F-8) and 12-membered (F-12) rings have been computed at the B3LYP/6-31G* level of density functional theory. The most stable structure (1) has T-d symmetry with six F-4 and 32 F-6 rings, following the isolated square rule, while the fullerene-like structures (12 F-5 and 26 F-6) and also structures with F-8 and F-12 are much higher in energy.
structure stability dft inorganic fullerene