Molecular mechanics and ab initio simulations of silicon (111) surface reconstructions, semiconductors and semiconductor superlattices, hydrogen abstraction for nanotechnology, polysilane, and growth of CVD diamond

This thesis describes the application of ab initio and molecular mechanics quantum chemical methods to several problems in the materials and surface sciences. Chapter 1 reviews these methods. Chapter 2 details the application of these methods to study the reaction rate of a proposed mechanism for growth of CVD diamond. Chapter 3 uses high level ab initio methods to study the feasibility of a hydrogen abstraction tool for nanotechnology. Chapter 4 uses ab initio methods together with experimental data to develop a force field potential to model polysilane polymers. Chapter 5 is comprised of the development of atomistic potentials to describe semiconductors and their superlattices and interfaces. The approach of Chapter 5 is extended in Chapter 6 by combining the bulk force field with force field parameters developed from the Biased Hessian Method applied to unique clusters to model the reconstructions of the Si (111) surface. Chapter 7 concludes this thesis with a description of the Generalized London Potential which was developed to accurately model chemical reactions at the accuracy of high level configuration interaction methods, but with the practicality of molecular mechanics.