Fig. 3. Spillover takes place in the AIMD with the monolayer Cu8 cluster configuration on the CeO2(111) surface. (a) Typical configurations in AIMD of 15 ps. During the simulation, two O spillovers take place. The colors are the same as those in Fig. 1, and the spilled-over O is colored in blue. (b) The Z-axis coordinates of Cu8 and the two spilled-over O in AIMD. The label of the spilled-over O is shown in (a). (c) Mulliken charges of Cu8 and the two spilled-over O in AIMD. For smoothing the curve, the charges are averaged by the data of the following 0.5 ps. (d) The number of Cu–O bonds (brown line) and the total O atoms bonded to Cu8 (red line). The Cu–O bond is expected to be formed within 2.43 Å, which is determined by the radial distribution function (RDF) of O atoms around Cu, as shown in Fig. S6.† The numbers on both curves are also averaged by the data of the following 0.5 ps.
