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...

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Detalles Bibliográficos
Autores principales: Giri, Santanab, Chakraborty, Arindam, Chattaraj, Pratim K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: CoAction Publishing 2011
Materias:
Short Communication
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
Descripción
Sumario: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 also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the nucleus independent chemical shift values.

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