All-Electron Scalar Relativistic Calculation on the Adsorption of Carbon Monoxide onto Small Gold Clusters

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An all-electron scalar relativistic calculations on Au n CO (n = 1–10) clusters have been performed by using density functional theory with the generalized gradient approximation at the PW91 level. Our results reveal that all Au n CO clusters prefer to keep the planar structures like pure Au n cluster and the Au n structures in all Au n CO clusters are only changed slightly. The carbon monoxide molecule prefers to occupy the on-top and single fold coordination site and small gold cluster would like to bond with carbon. The adsorptions in AuCO, Au6CO, Au9CO and Au10CO clusters are relatively weaker than the adsorptions in other Au n CO clusters. After adsorption of carbon monoxide, the Au–Au interaction is strengthened and the C–O interaction is weakened. The VIPs, HLGs, HOMO and LUMO energy levels for Au n CO clusters have obvious odd–even oscillation. The even-numbered Au n CO cluster is relatively more stable than the adjacent odd-numbered Au n CO cluster electronically and chemically. The odd–even alteration of magnetic moments is observed in Au n CO (n = 1–10) clusters and may be served as the material with tunable code capacity of “0” and “1” by adsorbing carbon monoxide molecule onto odd or even-numbered gold cluster.