Z. Naturforsch. 68a, 651 – 658
Investigation of Carbon Monoxide Adsorption on Cationic Gold-Palladium Clusters
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
2 College of Engineering, Huaqiao University, Quanzhou 362021, China
Received April 26, 2013 / revised May 28, 2013 / published online July 31, 2013
Density functional calculations have been performed for the carbon monoxide molecule adsorption on AunPdm+ (n + m ≤ 6) clusters. In the process of CO adsorption, small Au clusters and Pd clusters tend to be an Au atom and three Pd atoms adsorption, respectively. For the mixed Au–Pd clusters, an Au atom, a Pd atom, two atoms consisted of an Au atom and a Pd atom, two Pd atoms, and three Pd atoms adsorption structures are displayed. The highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps and natural bond orbital charge population are calculated. Moreover, CO adsorption energy, CO stretching frequency, and CO bond length (upon adsorption) are also analysed in detail. The results predict that the adsorption strength of Au clusters with CO and the C–O
vibration strength is enhanced and reduced after doping of Pd in the AunPdmCO+ complexes, respectively.
Key words: Density Functional Calculations; AunPdm+ Clusters; CO Molecule.