First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters

Abstract

To clear the adsorption site of CO on the surface of the nanosized SnO2 film, the structures, stability, and electronic characteristics of the CO-adsorbed (SnO2)2 clusters have been investigated by using PW91 functional. The more stable configurations of these CO(SnO2)2 clusters derive from CO are adsorbed on the lower energy excited-state (SnO2)2 clusters rather than on the ground-state (SnO2)2 clusters. The calculated adsorption energies for CO on the lower energy excite-state (SnO2)2 clusters are up to 1.363–1.454 eV which is transferred from physical adsorption to chemical adsorptions. CO adsorption increases the kinetic stability and decreases the conductivity of the lower energy excited-states (SnO2)2 clusters.