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
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author Giri, Santanab
Chakraborty, Arindam
Chattaraj, Pratim K.
author_facet Giri, Santanab
Chakraborty, Arindam
Chattaraj, Pratim K.
author_sort Giri, Santanab
collection PubMed
description 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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spelling pubmed-32151952011-11-22 Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters Giri, Santanab Chakraborty, Arindam Chattaraj, Pratim K. Nano Rev Short Communication 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. CoAction Publishing 2011-04-26 /pmc/articles/PMC3215195/ /pubmed/22110872 http://dx.doi.org/10.3402/nano.v2i0.5767 Text en © 2011 Santanab Giri et al. http://creativecommons.org/licenses/by-nc/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution-Noncommercial 3.0 Unported License, permitting all non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Short Communication
Giri, Santanab
Chakraborty, Arindam
Chattaraj, Pratim K.
Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title_full Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title_fullStr Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title_full_unstemmed Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title_short Stability and aromaticity of nH(2)@B(12)N(12) (n=1–12) clusters
title_sort stability and aromaticity of nh(2)@b(12)n(12) (n=1–12) clusters
topic Short Communication
url 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
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