Abstract
Density functional theory calculations have been performed to study structural, electronic and hydrogen adsorption properties of Ni doped B12P12 fullerene-like clusters. Four geometries of Ni doped B12P12 nano-heterostructures were optimized and the potential of each geometry was investigated towards hydrogen adsorption. Natural bond orbital (NBO), molecular electrostatic potential (MEP), dipole moment, frontier orbitals, and density of states (DOS) analyses are performed to observe the changes in the electronic structure of B12P12 upon decoration by Ni followed by H2 adsorption. Ni doping significantly enhances the adsorption property of B12P12 nano-heterostructure for H2 molecule.
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