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Molecular mechanics and ab initio si...

Musgrave, Charles Bruce.

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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.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	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./
Author:	Musgrave, Charles Bruce.
Description:	294 p.
Notes:	Source: Dissertation Abstracts International, Volume: 56-04, Section: B, page: 2109.
Contained By:	Dissertation Abstracts International56-04B.
Subject:	Engineering, Materials Science. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=9526840

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.
Musgrave, Charles Bruce.

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. - 294 p.

Source: Dissertation Abstracts International, Volume: 56-04, Section: B, page: 2109.

Thesis (Ph.D.)--California Institute of Technology, 1995.

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.Subjects--Topical Terms:

1017759
Engineering, Materials Science.

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.
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035 $a (UnM)AAI9526840
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100 1 $a Musgrave, Charles Bruce. $3 1250423
245 1 0 $a 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.
300 $a 294 p.
500 $a Source: Dissertation Abstracts International, Volume: 56-04, Section: B, page: 2109.
502 $a Thesis (Ph.D.)--California Institute of Technology, 1995.
520 $a 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.
590 $a School code: 0037.
650 4 $a Engineering, Materials Science. $3 1017759
650 4 $a Physics, Condensed Matter. $3 1018743
650 4 $a Physics, Molecular. $3 1018648
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690 $a 0611
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710 2 0 $a California Institute of Technology. $3 726902
773 0 $t Dissertation Abstracts International $g 56-04B.
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791 $a Ph.D.
792 $a 1995
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=9526840