Volume 12, Number 5, 537-542, DOI: 10.1007/s00894-005-0042-6

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

Hai-Shun Wu, Xiao-Ying Cui, Xiao-Fang Qin, Douglas L. Strout and Haijun Jiao

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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.
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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

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