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

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Giri, Santanab ; Chakraborty, Arindam ; Chattaraj, Pratim K. (2011)

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. Keywords: hydrogen storage; metal cluster; conceptual DFT; aromaticity (Published: 26 April 2011) Citation: Nano Reviews 2011, 2: 5767 - DOI: 10.3402/nano.v2i0.5767
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