We have established a new buff clean method using deionized water (DIW) with 2000 ppm surfactants to remove ceria particles from the surface of SiO2 after chemical mechanical polishing. Six kinds of surfactants have been compared. The scanning electron microscopy and atomic force microscopy results show that with CAO and LAPAO, the ceria particles can be fully removed in the buff clean process. The molecular activity and adsorption energy of surfactants are calculated based on the density functional theory to clarify the mechanism of the buff clean process. The surfactants adsorbing on the SiO2 surface can be fully removed after the buff clean process.