title: The structure and stability of B36N36 cages: a computational study.
abstract: 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.
authors.affiliation: Department of Chemistry, Shanxi Normal University, Linfen 041004, China. wuhs@dns.sxtu.edu.cn
authors.forename: Hai-Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Xiao-Hong
authors.initials: XH
authors.lastname: Xu
authors.forename: Douglas L
authors.initials: DL
authors.lastname: Strout
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao
mesh_terms: D002244:Carbon / Q000737:chemistry; D003201:Computers; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D009930:Organic Chemicals / Q000737:chemistry
chemical_list: D009930:Organic Chemicals; D002244:Carbon; D009584:Nitrogen