Department of Chemistry and Molecular Biology, University of Gothenburg, SE-412 96 Gothenburg, Sweden.
Nanoscale. 2012 Aug 7;4(15):4765-71. doi: 10.1039/c2nr30411b. Epub 2012 Jul 2.
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.
受近期非球形纳米粒子自组装研究进展的启发，我们对截角纳米立方体和截角八面体的堆积和热力学性质进行了蒙特卡罗模拟。通过改进的 Wang-Landau 熵抽样算法克服了遍历性问题，并在很宽的密度范围内计算了非相互作用和相互作用粒子的平衡结构和热力学性质。我们发现，当截断程度超过 0.9 时，结构从简单立方到菱面体有序转变。
