Molecular Dynamics Simulation of Eley-Rideal Reactions

克里斯汀Krantzman是由研究规划补助金的支持，从 化学系的特殊项目计划，以执行理论 原子间反应的Eley-Rideal机理研究 氢和吸附在硅表面上。 Eley-Rideal机制 它涉及进入的气体原子和 平衡吸附质，是很不同的朗缪尔-欣谢尔伍德 反应机理，其中平衡的吸附物之间发生反应。 Krantzman将尝试使用以下组合来阐明其机制： 经典轨道模拟和密度泛函理论。 的 她研究的具体目标是：1）进行分子动力学 与Eley-Rideal机制相关的模拟; 2）使用密度 功能理论计算重要的配置的能量， 3）利用密度泛函理论， 为进一步的模拟生成精确的势能面。 最近，表面化学的目标已经超越了传统的 在原子尺度上的微工程的多相催化。 为 例如，在微电子工业中，集成电路是 通过外延硅膜的沉积和蚀刻它们而制造 等离子体。 为了让我们的建材梦想原子化， 原子的现实，这些气体表面的机制的图片 过程是必不可少的。 从原子水平上理解 Eley-Rideal机制将有助于实现这一目标的过程， 需要低的衬底温度， 表面被最小化。

Kristin Krantzman is supported by a Research Planning Grant from the Special Projects Program in the Chemistry Division to perform theoretical studies of the Eley-Rideal mechanism for reactions between atomic hydrogen and adsorbates on silicon surfaces. The Eley-Rideal mechanism, which involves a direct reaction between an incoming gas atom and an equilibrated adsorbate, is quite distinct from the Langmuir-Hinshelwood mechanism, in which a reaction occurs between equilibrated adsorbates. Krantzman will attempt to elucidate the mechanism using a combination of classical trajectory simulations and density functional theory. The specific objectives of her research are: 1) to perform molecular dynamics simulations related to the Eley-Rideal mechanism; 2) to use density functional theory to calculate energies of configurations important to elucidation the mechanism; and 3) to use density functional theory to generate accurate potential energy surfaces for further simulations. Recently the goal of surface chemistry has advanced beyond traditional heterogeneous catalysis toward microengineering on the atomic scale. For example, in the microelectronics industry, integrated circuits are fabricated by the deposition of epitaxial silicon films and etching them with plasmas. In order to make our dream of building materials atom by atom a reality, a picture of the mechanisms underlying these gas-surface processes is essential. A fundamental atomic level understanding of the Eley-Rideal mechanism will help to achieve this goal for processes which require low substrate temperatures so that side reactions with the surface are minimized.