Theoretical and Experimental Studies of Structural Defects in CeO2 Nanoparticles

Abstract

The atomic structure and morphology of cerium oxide nanoparticles obtained by laser ablation are experimentally and theoretically investigated. Using transmission electron microscopy, X-ray diffractometry, and electron energy loss spectroscopy, it has been shown that particles are enriched in oxygen vacancies that stabilize their internal structure. The density functional method was used to study the dependence of the unit cell parameter of CeO2 nanoparticles on their size. An analysis of the charge density distribution shows a different structural distribution of Ce3+ and Ce4+ atoms in nanoparticles.