Ozone adsorption on a BN fullerene-like nano-cage: A DFT study

摘要

The interaction of ozone (O-3) with B12N12 nano-cage is analyzed using ab initio methods. This provided information about the geometric, structural and electronic properties of the two interacting molecules. It is found that some of the adsorption processes are endothermic while some are exothermic with adsorption energy in the range of -0.63 to -1.80 eV. The chemisorption of the O3 molecule on B12N12 induces dramatic changes in the electronic properties of the cluster that includes a reduction of the HOMO-LUMO gap from 7.01 to 1.53 eV. This phenomenon increases the electrical conductivity of B12N12 nano-cage. The details of this study will be useful for the application of BN nano-cages as chemical sensors.