Boron carbide nanoclusters as H2 and N2 gases nanosensors: theoretical investigation

Interactions between boron carbide nanoclusters (B16C16 and B24C24) and H-2 and N-2 molecules have been investigated using the structural and electronic properties of the adsorbate/cluster complexes derived from density functional theory. The adsorption energies of the most stable configurations have been calculated to be about -0.13, -0.66 eV for H-2 and N-2 adsorbed on the B16C16 surface and -1.05, -3.80 eV for H-2 and N-2 adsorbed on the B24C24 surface, respectively. Moreover, the interaction between H-2 and the B16C16 has induced dramatic changes to the cluster electronic properties, so that the HOMO/LUMO gap of the cluster decreases to its original value. It has been shown that this phenomenon has led to an increment in the electrical conductivity of the cluster at a definite temperature. Thus, this work suggests that the B16C16 and B24C24 nano-cages function selectively as a gas sensor device for H-2 and N-2 molecules.