Molecular Dynamics Simulation of Eley-Rideal Reactions

Kristin Krantzman得到了化学部特别项目项目的研究规划补助金的支持，对原子氢与硅表面吸附物之间的Eley-RIdeas反应机理进行理论研究。与朗缪尔-辛舍伍德机理完全不同的是，Eley-R Ideas机理涉及进入的气体原子与平衡的吸附物之间的直接反应，而朗缪尔-辛舍伍德机理是在平衡的吸附物之间发生反应。Krantzman将试图结合经典弹道模拟和密度泛函理论来解释这一机制。她研究的具体目标是：1)进行与Eley-RIdead机制相关的分子动力学模拟；2)使用密度泛函理论计算对解释该机制至关重要的组态能量；3)使用密度泛函理论生成精确的势能面，以便进一步模拟。最近，表面化学的目标已经超越了传统的多相催化，向原子尺度的微工程发展。例如，在微电子工业中，集成电路是通过沉积外延硅薄膜并用等离子体腐蚀它们来制造的。为了使我们一个原子一个原子地构建材料的梦想成为现实，了解这些气体表面过程背后的机制是必不可少的。对Eley-R Ideas机理的基本原子水平的了解将有助于为需要低衬底温度的工艺实现这一目标，从而最大限度地减少与表面的副反应。

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.