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Issue 15, 2012
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Phase transitions and thermodynamic properties of dense assemblies of truncated nanocubes and cuboctahedra

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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.

Graphical abstract: Phase transitions and thermodynamic properties of dense assemblies of truncated nanocubes and cuboctahedra

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Article information


Submitted
21 Feb 2012
Accepted
30 May 2012
First published
06 Jun 2012

Nanoscale, 2012,4, 4765-4771
Article type
Paper

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

N. Volkov, A. Lyubartsev and L. Bergström, Nanoscale, 2012, 4, 4765 DOI: 10.1039/C2NR30411B

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