Stability and aromaticity of nH2@B12N12(n=1–12) clusters
نویسندگان
چکیده
منابع مشابه
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 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...
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ژورنال
عنوان ژورنال: Nano Reviews
سال: 2011
ISSN: 2000-5121
DOI: 10.3402/nano.v2i0.5767