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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

Citation

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

Abstract

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
Research Advisor(s):
  • Goddard, William A., III
Thesis Committee:
  • Goddard, William A., III (chair)
Defense Date:29 September 1994
Record Number:CaltechETD:etd-10192007-104223
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-10192007-104223
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4182
Collection:CaltechTHESIS
Deposited By: Imported from ETD-db
Deposited On:02 Nov 2007
Last Modified:26 Dec 2012 03:06

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