期刊
NANOSCALE
卷 4, 期 15, 页码 4765-4771出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2nr30411b
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资金
- Swedish Research Council (Vetenskapsradet)
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.
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