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Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Aun    ) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the structures and properties of Aunadsorbed on the MgO(001) and TiO2    (101) surfaces were investigated by density functional theory. The results showed that the catalytic properties of Aunwill be enhanced when Aunis adsorbed on certain supports. Because the difference of the outer electronic structure of metals in supports, the direction of the charge transfer was different, thus inducing the different charge distribution on Aun    . When Aunwas adsorbed on MgO(001) [TiO2    (101)] surface, Aunwill have negative [positive] charges and thus higher catalytic activity in oxidation [reduction] reaction. The variation of surface charges caused by the support makes Aunpossess different catalytic activity in different systems. Moreover, the electronic structure of the support will make an obvious influence on the s and d density of states of Aun    , which should be the intrinsic reason that induces the variations of its structure and properties. These results should be an important theoretical reference for designing Aunas the photocatalyst applied to the different oxidation and reduction reactions.

Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters