Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms

Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling design nanoparticle-based applications with optimal potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials purpose accurately modeling faceted using molecular dynamics simulation. First, were by computing bulk surface properties—surface energy, lattice constant, stiffness constants, equation state—and comparing these to prior experimental measurements quantum mechanics calculations. Then, assessed in terms stability cubic icosahedral faces {100} {111} planes, respectively. Although none force fields predicts all perfect accuracy, one potential—the embedded atom method formalism a specific parameter set—was identified as best able model both nanoparticle forms.