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Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are als...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
CoAction Publishing
2011
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3215195/ https://www.ncbi.nlm.nih.gov/pubmed/22110872 http://dx.doi.org/10.3402/nano.v2i0.5767 |