The structure and stability of B36N36 cages: a computational study.

The structure and stability of 22 B36N36 cage molecules containing four-membered (F4), five-membered (F5), six-membered (F6), eight-membered (F8) and 12-membered (F12) 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 F4 and 32 F6 rings, following the isolated square rule, while the fullerene-like structures (12 F5 and 26 F6) and also structures with F8 and F12 are much higher in energy. Figure The T(d) symmetrical structure (1) with six F4 and thirty-two F6 rings is the most stable B36N36 cage.