Theory of Silicon Hydride Surface Chemistry

道格拉斯·多伦得到了理论和 计算化学计划，继续他的研究， 硅表面的反应。 第一原理解 电子薛定谔方程用于确定原子间 硅表面反应模型中的相互作用。 从 计算了许多原子配置中的相互作用，这是一个全局的 描述的势能是发达国家，然后是 随后用于反应速率的经典和量子计算 和动态。 待研究的应用包括解吸和 氢原子的扩散，化学吸附氢的提取，以及 硅烷的吸附和分解。 Doren研究的直接目标是开发可靠的 硅上反应机理和反应速率的计算方法 表面，并将其应用到几个例子，这是重要的， 半导体器件制造 对硅的机械理解 表面化学将是开发新半导体必不可少的 这些技术需要对材料的性质进行前所未有的控制， 这些材料。

Douglas Doren is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the study of reactions on silicon surfaces. First principles solutions of the electronic Schrodinger equation are used to determine interatomic interactions in models for reactions on silicon surfaces. From calculated interactions in many atomic configurations, a global description of the potential energy is developed which is then subsequently used in classical and quantum calculations of reaction rates and dynamics. Applications to be studied include desorption and diffusion of hydrogen atoms, abstraction of chemisorbed hydrogen, and adsorption and decomposition of silane. The immediate objective of Doren's research is to develop reliable methods for calculating mechanisms and rates of reactions on silicon surfaces, and to apply them to several examples which are important in semiconductor device fabrication. A mechanistic understanding of silicon surface chemistry will be essential for developing new semiconductor technologies that require unprecedented control over the properties of these materials.