Structural Properties of (CeO2)n (n = 1–5) Nanoparticle: Molecular Mechanics and First Principle Studies

Understanding material properties of CeO2 nanoparticles of different sizes is very important for its further applications in the field of catalysis used in solid-oxide fuel cells. In this study, the fast inertial relaxation engine (FIRE) algorithm combined with the simulated annealing method was firstly employed to find the structures of (CeO2)n (n = 1–5) with global minimum potential energy. These structures were further refined by the density functional theory (DFT) simulation in order to deeply understand their structural properties.