Stability and aromaticity of nH2@B12N12 (n=1–12) clusters

Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B12N12 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 B12N12 and nH2@B12N12 are analyzed through the nucleus independent chemical shift values.