Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes
- 29 April 2006
- journal article
- Published by Springer Nature in Journal of Molecular Modeling
- Vol. 12 (5) , 537-542
Abstract
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 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.Keywords
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