Abstract
The structures of Aun clusters (n=1–20) supported on rutile TiO2 (110) surfaces were investigated using density functional theory. The supported Aun clusters were found to prefer planar or quasi-planar structures. We found that the supported Aun clusters lay flat on the TiO2 (110) surfaces, which agrees well with the experimental results. The dispersion interaction dominates the interactions between the Aun clusters and the TiO2 surface and causes the planar growth patterns of the supported Aun clusters. All of the supported Aun clusters possess a positive net charge, and the charges show an odd-even oscillation behavior with increasing n, especially when n>12. Obvious charge nonuniformities of the Aun clusters with an even value of n were observed. In some Aun clusters with an even value of n, some of the Au atoms possess large negative charges.
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