Atomistic model of a ceria nanoparticle with Ce^3 + and Ce^4 + 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 Ce^3 +/Ce^4 + 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 Ce^3 +/Ce^4 + we adjust the parameters and modify the crystallization procedure to produce a realistic distribution of Ce^3 + 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. (paper)