Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes
| Autor: | Haijun Jiao, Xiao-Ying Cui, Douglas L. Strout, Hai-Shun Wu, Xiao-Fang Qin |
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| Rok vydání: | 2006 |
| Předmět: |
Boron Compounds
Models Molecular Fullerene Materials science Organic Chemistry Inorganic chemistry Molecular Conformation chemistry.chemical_element Nitride Catalysis Square (algebra) Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Crystallography Imaging Three-Dimensional Computational Theory and Mathematics chemistry Boron nitride Cluster size Physical and Theoretical Chemistry Boron Basis set |
| Zdroj: | Journal of Molecular Modeling. 12:537-542 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-005-0042-6 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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