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Multi-scale simulations of single-walled carbon nanotube atomic force microscopy and density functional theory characterization of functionalized and non-functionalized silicon surfaces

Citation

Solares, Santiago de Jesus (2006) Multi-scale simulations of single-walled carbon nanotube atomic force microscopy and density functional theory characterization of functionalized and non-functionalized silicon surfaces. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-05122006-102528

Abstract

This dissertation focuses on two theoretical research topics: Multiscale Simulations of Single-Walled Carbon Nanotube Atomic Force Microscopy (AFM, chapters 1 through 3) and Density Functional Theory Characterization of Functionalized and non-functionalized Silicon Surfaces (chapters 4 through 8). The first topic presents the development of an AFM simulation methodology, based on first principles, which incorporates the atomistic details of probe, sample, and impurities in the construction of the images. It also includes studies of the influence of common artifacts (such as elastic deformations and imaging multistability) and probe structure (tilt angle and number of walls in the carbon nanotube probe) on image quality. The second topic concerns the structure and energetics of reconstructed and unreconstructed silicon (111) surfaces (either functionalized with groups such as methoxy and methyl or without functionalization) and non-functionalized copper-silicon surfaces and crystals. These studies lead to novel findings such as the formation of a full stacking fault on the methylated Si(111) surface in the presence of large etch pits and the quantification of the surface energy path of the Si(111) 1x1 --> DAS 7x7 reconstruction. Most of this work was done in collaboration with experimental groups and is in agreement with the most current experimental results.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:AFM; bistability; functionalization; multi-scale simulation; multistability; silicon surfaces; stacking fault
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemical Engineering
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Goddard, William A., III
Thesis Committee:
  • Goddard, William A., III (chair)
  • Collier, C. Patrick
  • Giapis, Konstantinos P.
  • Lewis, Nathan Saul
  • Wang, Zhen-Gang
Defense Date:11 May 2006
Author Email:santiago (AT) alumni.caltech.edu
Record Number:CaltechETD:etd-05122006-102528
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-05122006-102528
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1756
Collection:CaltechTHESIS
Deposited By: Imported from ETD-db
Deposited On:15 May 2006
Last Modified:12 Dec 2014 18:14

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