Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films.

We present the results of supercell DFT calculations on the adsorption properties of Au atoms and small clusters (Au(n), n < or = 5) on a SiO(2)/Mo(112) thin film and on the same system modified by doping with Li atoms. The adsorbed Li atoms penetrate into the pores of the silica film and become stabilized at the interface where they donate one electron to the Mo metal. As a consequence, the work function of the Li-doped SiO(2)/Mo(112) film is reduced and results in modified adsorption properties. In fact, while on the undoped SiO(2)/Mo(112) film Au interacts only very weakly, on the Li-doped surface Au atoms and clusters bind with significant bond strengths. The calculations show that this is due to the occurrence of an electron transfer from the SiO(2)/Mo(112) interface to the adsorbed gold. The occurrence of the charge transfer is related to the work function of the support but also to the possibility for the silica film to undergo a strong polaronic distortion.