Musgrave, Charles Bruce (1995) Molecular mechanics and ab initio simulations of silicon (111) surface reconstructions, semiconductors and semiconductor superlattices, H abstraction for nanotechnology, polysilane, and growth of CVD diamond. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-10192007-104223
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 Chaper 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.
|Item Type:||Thesis (Dissertation (Ph.D.))|
|Degree Grantor:||California Institute of Technology|
|Division:||Engineering and Applied Science|
|Major Option:||Materials Science|
|Thesis Availability:||Restricted to Caltech community only|
|Defense Date:||29 September 1994|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Imported from ETD-db|
|Deposited On:||02 Nov 2007|
|Last Modified:||26 Dec 2012 03:06|
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