Nitrogen as storage with BC nanocluster surface By DFT method

The interactions between BC nanocluster of B16C16 and molecule N2 were investigated by using density functional computations,exploiting the structural, and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies for the tow stable states are -0.13 and -0.15 eV for N2 molecule,respectively. Meanwhile, the interaction between the N2 molecule and the cluster induces dramatic changes to thecluster’s electronic properties so that the HOMO/LUMO gap of cluster is decrease to of its original value. It was shown that this phenomenon leads to an increment in the electrical conductivity of the cluster. Thus, this work suggests that the B16C16 nano-cage as a gas sensor device against N2 molecule

کلیدواژه ها:

Ab initio ، Boron carbide cluster ، Density of state ، Electrical conductivity ، Sensor