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首页> 外文会议>Symposium on Growth, Evolution and Properties of Surfaces, Thin Films and Self-Organized Structures, Nov 27-Dec 1, 2000, Boston, Massachusetts, U.S.A. >Monte Carlo Simulation of Vapour Deposition of Nonstoichiometric Amorphous Silica
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Monte Carlo Simulation of Vapour Deposition of Nonstoichiometric Amorphous Silica

机译：非化学计量非晶态二氧化硅气相沉积的蒙特卡洛模拟

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摘要

Monte Carlo simulation of deposition of nonstoichiometric amorphous SiO_x nanolayers from vapor phase onto a polymer surface is reported. The model developed is based on the network properties of silica and takes into account dangling bonds arising during the real process of deposition. The model is validated via comparison of the radial- and bond angle distribution functions for the simulated Si and SiO_2 structures with those obtained from experiment for bulk materials. Porosity of the simulated amorphous layer is characterized by the relative volume of pores and the ratio of the pore surfaces to the pore volume. We found that porosity strongly depends on nucleation sites density (NSD) on the polymer substrate. At NSD lower than 1 nm~(-2) the porosity may reach as much as 30% of the layer volume, while at NSD higher than 4 nm~(-2) it decreases down to 3-7%. Possible implications of the obtained results are discussed.
机译：蒙特卡罗模拟了非化学计量的非晶SiO_x纳米层从气相沉积到聚合物表面的模拟。开发的模型基于二氧化硅的网络特性，并考虑了在实际沉积过程中产生的悬空键。通过比较模拟的Si和SiO_2结构的径向和结合角分布函数与从块状材料实验获得的径向和结合角分布函数，验证了该模型。模拟无定形层的孔隙率的特征在于孔的相对体积以及孔表面与孔体积的比率。我们发现孔隙率强烈取决于聚合物基质上的成核位点密度（NSD）。当NSD低于1 nm〜（-2）时，孔隙率可能达到层体积的30％；而当NSD高于4 nm〜（-2）时，孔隙率降低到3-7％。讨论了所得结果的可能含义。

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