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. doi:10.7907/7khv-pb17. https://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.)) | ||||
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Subject Keywords: | Materials Science | ||||
Degree Grantor: | California Institute of Technology | ||||
Division: | Engineering and Applied Science | ||||
Major Option: | Materials Science | ||||
Thesis Availability: | Public (worldwide access) | ||||
Research Advisor(s): |
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Thesis Committee: |
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Defense Date: | 29 September 1994 | ||||
Additional Information: | Thesis title in 1995 commencement program -- Molecular Mechanics and Ab Initio Simulations of Silicon (III) Surface Reconstructions, Semiconductors and Semiconductor Superlattices, H Abstraction for Nanotechnology, Polysilane, and Growth of CVD Diamond -- differs slightly from thesis file (PDF). | ||||
Record Number: | CaltechETD:etd-10192007-104223 | ||||
Persistent URL: | https://resolver.caltech.edu/CaltechETD:etd-10192007-104223 | ||||
DOI: | 10.7907/7khv-pb17 | ||||
ORCID: |
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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: | 16 Apr 2021 23:33 |
Thesis Files
PDF
- Final Version
See Usage Policy. 19MB |
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