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The effect of an electric field on the chemical vapour deposition of (100) diamond

机译：电场对（100）金刚石化学气相沉积的影响

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摘要

The scanning tunnelling microscope (STM) has been used to modify surfaces with atomic resolution and has consequently been proposed as a tool for nanotechnology. Here we examine a process for deposition of (100) diamond under a localized electric filed. We use ab initio quantum-chemistry techniques to investigate the effect of an electric field on the chemical vapour deposition of (100) diamond. The field approximates the field of an STM by using a point charge placed 15 A above the surface to create a 0.64 V A~(-1) field at the dimer. Our study explores the effect of this electric field on CH_3 adsorption, and the dimer-opening and ring-closing steps of the Brenner-Garrison diamond CVD mechanism. CH_3 adsorption is exothermic by 84 kcal mol~(-1) and is not affected by the electric field. The dimer-opening and ring-closing steps are sensitive to the applied field: the dimer-opening barrier is reduced from 9.6 to 6.0 kcal mol~(-1), while the barrier of the ring0closing step is reduced from 13.6 to 11.0 kcal mol~(-1). Our results indicate that the rate of CVD diamond growth can be enhanced by the application of an electric field, in agreement with experiment.
机译：扫描隧道显微镜（STM）已被用于以原子分辨率修饰表面，因此被提议作为纳米技术的工具。在这里，我们研究了在局部电场下沉积（100）金刚石的过程。我们使用从头算量子化学技术来研究电场对（100）金刚石化学气相沉积的影响。该场通过使用位于表面上方15 A的点电荷在二聚体上产生0.64 V A〜（-1）场来近似STM场。我们的研究探索了该电场对CH_3吸附的影响，以及Brenner-Garrison金刚石CVD机理的二聚体开环和闭环步骤。 CH_3吸附以84 kcal mol〜（-1）放热，不受电场的影响。二聚体的开环和闭环步骤对应用领域很敏感：二聚体的开环势垒从9.6减少到6.0 kcal mol〜（-1），而闭环的势垒从13.6降低到11.0 kcal mol 〜（-1）。我们的结果表明，与实验相一致，通过施加电场可以提高CVD金刚石的生长速率。

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