Structures and electronic properties of CumCon-CO-H2O (m + n = 2 -7) clusters

Abstract

The structures and electronic properties of CumCon-CO-H2O( \( m+n=2\) -7) clusters have been systematically investigated using density functional theory. The results indicate that the ground-state structures of CumCon-CO-H2O clusters are obtained by adsorbing C atoms of CO and O atoms of H2O on different top sites of stable CumCon clusters. Cu2-CO-H2O, Cu4-CO-H2O, Cu3Co-CO-H2O, Cu4Co-CO-H2O and CuCo4-CO-H2O clusters have relatively stronger thermodynamic stabilities, while Cu2-CO-H2O, Cu4-CO-H2O and Cu6-CO-H2O clusters show stronger chemical stability. H2O molecule doping improves the activation of CO molecules. Mulliken charge and PDOS are also discussed to study the interaction of CO and Cu-Co clusters.