Molecular interaction of H2, N2, and HF molecules with the silicon carbide (SiC)n=5-9 clusters:: A theoretical study

Density functional theory and single point energy calculation of second-order moller plesset perturbation theory (MP2) have been used to study the effect of hydrogen, nitrogen, and hydrogen fluoride molecules on silicon carbide clusters (SiC)(n=5-9)... X, where X = H-2, N-2, and HF. The binding energies have been corrected for the basis set superposition error (BSSE). Static polarizability of the ring clusters has been investigated. A single expression for the size dependence of polarizability has been invoked, so that the same relation can be useful for predicting the polarizability for larger clusters. The changes in structural parameters, chemical potential, chemical hardness, and interaction energy values have been calculated for the silicon carbide clusters, when the guest molecules interact with the cluster. The strength of the weak interactions between silicon carbide clusters and guest molecules was analyzed using the topological properties of atoms in molecules (AIM) theory of Bader. The contributions of stereo electronic interaction between the guest molecules and SiC clusters have been analyzed using Natural Bond Orbital (NBO) analysis.