B12N12 Nano-cage as Potential Sensor for NO2 Detection

The NO₂ molecule adsorption on B₁₂N₁₂ nano-cage was investigated using density func-tional theory calculations in terms of adsorption energy, HOMO/LUMO energy gap (Eg) changes, charge transfer, structural deformation, etc. Furthermore, some aspects of stability and properties of B₁₂N₁₂ including calculation of binding electronic and Gibbs free energies, density of states, and molecular electrostatic potential surfaces are investigated. Three pos-sible configurations for NO₂ adsorption on the B₁₂N₁₂ nano-cage are energetically found. Interestingly, the results reveals that the Eg of B₁₂N₁₂ cluster is very sensitive to the pres-ence of NO₂ molecules as its value reduces from 6.84 eV in free cluster to 3.23 eV in the most stable configuration of NO₂/cluster complex. This phenomenon dramatically increases the electrical conductivity of the cluster, suggesting that the B₁₂N₁₂ nano-cluster may be potential sensor for NO₂ gaseous molecule detection.