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.
The octagonal B20N20 and B24N24 tube structures are more stable than their square-hexagon alternant cages
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Acknowledgments
D.L.S. acknowledges the Alabama Supercomputer Authority for a grant of computer time on the Cray SV1 and SGI Altix operated in Huntsville, AL and the National Institutes of Health (NIH/NCMHD 1P20MD000547-01) for support. We also thank the Natural Science Foundation of China (20471034) for support of this work.
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Dedicated to Professor Dr. Paul von Ragué Schleyer on the occasion of his 75th birthday
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Wu, HS., Cui, XY., Qin, XF. et al. Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes. J Mol Model 12, 537–542 (2006). https://doi.org/10.1007/s00894-005-0042-6
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DOI: https://doi.org/10.1007/s00894-005-0042-6