Santanab Giri, Arindam Chakraborty, Pratim K Chattaraj
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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 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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