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