Adhesion strength and electronic properties of the interface between CeO2 and SiO2: First-principles calculations.

The first-principles calculations were employed to investigated the interaction of between CeO 2 (1 1 1) and SiO 2 (0 0 1) planes to understand the polishing mechanism. [Display omitted] The adhesion and electronic characteristics of the CeO 2 /SiO 2 heterostructures were examined via the first-principles method. The influence of surface termination of CeO 2 and SiO 2 on the interfacial properties were carefully examined. The structural and electronic characteristics such as densities of states, charge redistribution, charge transfer, and work function are discussed to explain the influence on the interface. The CeO/OSi interfacial configuration exhibited the highest energy favorability among the four different CeO 2 /SiO 2 interface structures. Moreover, the influence of rare earth dopant at the interface on adhesion work was also studied. All considered rare earth impurities (La, Pr, or Nd) on Ce-site at the interface lead to contrasting effects on interfacial interaction within different CeO 2 terminations. Our findings offer valuable insights for formulating high-performance CeO 2 abrasives for quartz glass polishing. [ABSTRACT FROM AUTHOR]