First-principle study of interaction of H2 and H2O molecules with (ZnO)n(n=3?6) ring clusters

A density functional calculation was performed to investigate the impact of hydrogen and water molecules on zinc oxide clusters (ZnO)n=3–6 ··· X, where X=H2 and H2O. The calculated binding energies were corrected for the basis set superposition error (BSSE). The structural parameters and chemical hardness were calculated for the complexes of zinc oxide clusters and guest molecules. The strength values of the interaction between the clusters and the guest molecules were analyzed based on the topological properties of atoms in molecules (AIM) theory of Bade r. The stereo electronic interact ions inside the ZnO clusters were analyzed in detail using the natural bond orbital (NBO) analysis.