The structures and stabilities of square–hexagon alternant boron nitrides (B
x
N
x
,
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 B
20N
20 and B
24N
24 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.
Figure The octagonal B20N20 and B24N24 tube structures are more stable than their square-hexagon alternant cages
Keywords DFT - Boron nitrides - Fullerene - Structure - Stability
Dedicated to Professor Dr. Paul von Ragué Schleyer on the occasion of his 75th birthday