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

Abstract

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