The deposition of gold nanoclusters on rutile Ti O2 (110) surface is investigated by molecular dynamics simulation, with special reference to the effects of surface defect types (i.e., point, step, and groove) and deposition temperature. The results show that gold nanoclusters can be strongly attracted to the surface and a higher degree of defect results in a stronger attractive interaction. In addition, the aggregation behavior of gold nanoclusters is studied by simulation and experiment. The results indicate that the aggregation can be effectively controlled by introducing suitable surface defects or adding citrate ions into the solution. The findings are useful to the design and fabrication of supported Au-Ti O2 catalysts with high catalytic activity.