Molecular interaction of H2 and H2O molecules with the boron nitride (BN)n=3-5 clusters: A theoretical study

A density functional theory study and single point energy calculation at MP2/6-311++G** level of theory have been performed to know the impact of hydrogen and water molecules on boron nitride clusters (BN)n=3-5⋯X, where X=H2 and H2O. The calculated binding energies have been corrected for the basis set superposition error (BSSE). The change in structural parameters, molecular volume, and chemical hardness values were calculated for the boron nitride clusters when the guest molecules interact with the cluster. The strength of the weak interaction between the clusters and the guest molecules were analyzed using the topological properties of Atoms in Molecules (AIM) theory of Bader. The factors which influence the strength of the interaction between the clusters and the guest molecules are due to the stereo electronic interactions inside the BN clusters, these have been analyzed in detail using the Natural Bond Orbital (NBO) analysis.