Atomistic model of a ceria nanoparticle with Ce3 + and Ce4 + atoms

We develop an atomistic model of a cerium dioxide CeO2 nanoparticle, which we then extend to our model of a ceria nanoparticle with a varied Ce3 + /Ce4 + composition. For a pure CeO2 particle we compute the radial distribution function for all pairs of atoms in the nanoparticle, which we find is in excellent agreement with the reported experimental data. For a particle with a mixed Ce3 + /Ce4 + we adjust the parameters and modify the crystallization procedure to produce a realistic distribution of Ce3 + atoms on the particle. We improve our initial guess of the Lennard-Jones parameters by melting and recrystallizing the nanoparticle, as well as computing the radial distribution function for the nanoparticle at room temperature.