DFT simulation towards evaluation the molecular structure and properties of the heterogeneous CMgO nano-cage as selective nano-sensor for H and N gases.

Adsorption of hydrogen (H) and nitrogen (N) molecules was analyzed on a new fullerene-like CMgO nano-cage, composed of magnesium, oxygen, and carbon, using density functional theory. A detailed analysis of the energy, geometry, and electronic structure of various H and N adsorptions on the cluster surface was performed. The adsorption energies of H and N were estimated to ranging from -0.16 to -0.52eV, respectively. The most stable adsorption configurations were those in which the H or N atoms of the adsorbates were located near the Mg atom of the cluster surface at different sides. It was found that the heterogeneous CMgO nano-cluster selectively act against the H and N gaseous molecules. The electrical conductivity of the cluster, arising from HOMO/LUMO energy gap, was more sensitive to N gaseous molecule rather than H one, indicating that the heterogeneous CMgO nano-cage may be potential nano-sensor for N molecule. These findings were specified by analyzing the characteristics in the electron density of states (DOS).