Phase transitions and thermodynamic properties of dense assemblies of truncated nanocubes and cuboctahedra

Abstract

Inspired by recent advances on the self-assembly of non-spherical nanoparticles, Monte Carlo simulations of the packing and thermodynamic properties of truncated nanocubes and cuboctahedra have been performed. The ergodicity problem was overcome by a modified Wang–Landau entropic sampling algorithm and equilibrium structural and thermodynamic properties were computed over a wide density range for both non-interacting and interacting particles. We found a structural transition from a simple cubic to a rhombohedral order when the degree of truncation exceeds a value of 0.9.