title: Stability and aromaticity of nH(2)@B(12)N(12) (n=1-12) clusters.
abstract: 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.
authors: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, India.
authors: Santanab
authors: S
authors: Giri
authors: Arindam
authors: A
authors: Chakraborty
authors: Pratim K
authors: PK
authors: Chattaraj