Theory of Silicon Hydride Surface Chemistry

道格拉斯·多伦得到了理论与计算化学项目的资助，继续他在硅表面反应方面的研究。电子薛定谔方程的第一性原理解用于确定硅表面反应模型中的原子间相互作用。从计算出的许多原子构型的相互作用中，得到了势能的全局描述，然后将其用于反应速率和动力学的经典和量子计算。研究的应用包括氢原子的解吸和扩散，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方法来计算硅表面上的反应机制和速率，并将其应用于半导体器件制造中重要的几个例子。对硅表面化学的机械理解对于开发新的半导体技术至关重要，这些技术需要对这些材料的性质进行前所未有的控制。

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.