We calculate the thermal conductance of a structured silicon nanocrystal with a hole of different sizes. The numerical study is based on non-equilibrium molecular dynamics simulations using two potential models for the interatomic interactions: (i) an empirical Tersoff–Brenner (Tersoff) potential; (ii) a semi-empirical tight binding (TB) potential. TB potential model predicts a similar thermal conductance for the nanocrystal with no hole and with a small size hole, which contrasts with the monotonic decrease predicted by Tersoff potential model. In addition, thermal conductance decreasing is higher for TB potential model when the surface-to-volume ratio increases. This points out that to study thermal properties of nanostructures with high surface-to-volume ratio is mandatory the use of potential models with high transferability to take adequately into account the relevant quantum physical effects due to boundaries and surfaces.

中文翻译：

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结构化硅纳米晶体的热导

我们计算具有不同大小的孔的结构化的硅纳米晶体的热导率。数值研究基于非平衡分子动力学模拟，该模拟使用了两个可能的原子间相互作用模型：（i）经验性的Tersoff-Brenner（Tersoff）势；（ii）半经验紧密结合（TB）潜力。TB势模型预测无孔且孔径较小的纳米晶体的热导率相似，这与Tersoff势模型预测的单调下降相反。另外，当表面积与体积之比增加时，TB电位模型的热导降低幅度更大。