Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster

We investigate and discuss the interaction of a hydrogen atom with B12P12 nano-cluster based on the density functional theory, calculating the adsorption energy and, change of enthalpy and Gibbs free energy. Our results show that electron density of adsorbing atoms play an important role in the H adsorption on the B12P12 and it is thermodynamically feasible above on the top of both the B and P atoms of cluster with Gibbs free energies of -1.18 and -0.80 eV, respectively. We indicate that this process on the B12P12 clusters is energetically more favorable than that on the B12N12 clusters or boron nitride nanotubes. The HOMO/LUMO energy gap of B12P12 cluster is dramatically reduced to one-half its initial value upon H adsorption on the B atom. (C) 2011 Elsevier B.V. All rights reserved.