Computational Study of Oxygen Interaction with Diamond Surfaces

本研究的目的是从理论上研究氧与金刚石表面的相互作用，以便(1)确定O原子、OH自由基和O2分子与金刚石表面位置的主要化学反应，并建立它们的动力学和热力学参数，以及(2)利用这些结果来最小化CVD金刚石中的氧中毒效应。PI将利用他最近开发的技术，通过对所涉及的原子、分子和扩展结构的分子动力学(MD)建模来模拟气体-表面相互作用和表面过程。该方法使用半经验量子力学势(SEQMP)来描述发生反应的表面区域，并使用经验势(EP)来描述表面的其余部分。

The objective of the proposed research is to theoretically investigate the interaction of oxygen with diamond surfaces in order to (1) identify the principal elementary chemical reactions of O atoms, OH radicals and O2 molecules with diamond surface sites and establish their kinetic and thermodynamic parameters, and (2) use the results to minimize the oxygen poisoning effect in CVD diamond. The PI will make use of his recently developed technique of simulating gas-surface interactions and surface processes using molecular dynamics (MD) modeling of the atoms, molecules and extended structures involved. The method uses a semi-empirical quantum-mechanical potential (SEQMP) to describe the region of the surface where reactions occur and an empirical potential (EP) to describe the rest of the surface.