Boron nitride cages from B12N12 to B36N36: square-hexagon alternants vs boron nitride tubes

Abstract

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.