Boron nitride cages from B12N12 to B36N36: square-hexagon alternants vs boron nitride tubes.
The structures and stabilities of square-hexagon alternant boron nitrides (Bx Nx , x=12-36) vs their tube isomers containing octagons, decagons and dodecagons have been computed at the B3LYP density functional level of theory with the correlation-consistent cc-pVDZ basis set of Dunning. It is found that octagonal B20N20 and B24N24 tube structures are more stable than their square-hexagon alternants by 18.6 and 2.4 kcal mol(-1), respectively, while the square-hexagon alternants of other cages are more stable. Trends in stability as a function of cluster size are discussed.
Wu
Hai-Shun
HS
Department of Chemistry, Shanxi Normal University, Linfen, 041004, China. wuhs@dns.sxtu.edu.cn
Cui
Xiao-Ying
XY
Qin
Xiao-Fang
XF
Strout
Douglas L
DL
Jiao
Haijun
H
D001896:Boron Compounds / Q000737:chemistry*; D021621:Imaging, Three-Dimensional; D008958:Models, Molecular; D008968:Molecular Conformation
D001896:Boron Compounds; C017282:boron nitride