Atomistic model of a ceria nanoparticle with Ce and Ce atoms.

We develop an atomistic model of a cerium dioxide CeO nanoparticle, which we then extend to our model of a ceria nanoparticle with a varied Ce/Ce composition. For a pure CeO 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 Ce/Ce we adjust the parameters and modify the crystallization procedure to produce a realistic distribution of Ce 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.