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.

Self-assembly of polyhedral metal–organic framework particles into three-dimensional ordered superstructures

“…Accordingly, several groups observed both experimentally and through simulations that polyhedral particles form long-range ordered assemblies, corresponding to their densest packing, by alignment of the particle facets in order to maximize the entropy of the system. 9,12,14,15,21,22 To date, only a few studies have illustrated the use of polyhedral particles to generate long-range ordered arrangements that pack into different lattices. For example, Yang et al…”

Directional self-assembly of permanently magnetised nanocubes in quasi two dimensional layers

“…36,37 Subsequent studies, encompassing many other hard polyhedral particles, describe the full range of assembled structures stemming solely from the particle shape. [38][39][40][41][42][43] Additionally, the discovery of vacancy stabilisation mechanisms in hard cube crystals has been reported. 44 The phase behaviour of so-called 'super balls', which nicely mimic the curvature present in experimentally synthesised cubes, has been mapped out as a function of the particle curvature.…”

Self-assembly of charged colloidal cubes

“…[41][42][43][44][45][46][47] When only excluded volume interactions are present in the studied systems, the shape of colloids is able to alter the mechanism and outcomes of the assembly processes. [48][49][50][51][52][53] Additional electrostatic or hydrodynamic interactions as well as confinement at the interfaces bring new flavours to the phase behaviour. [54][55][56][57] By analyzing the influence of colloidal shape on the selfassembly, we can ask how strong the deviation from a spherical shape must be to have a notable impact on the macroscopic properties.…”