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Description
Title: | Planar Orbital Method for Surface Electronic Structures |
Author(s): | Li, Guangwei |
Doctoral Committee Chair(s): | Chang, Yia-Chung; Greene, Joseph E. |
Department / Program: | Materials Science and Engineering |
Discipline: | Materials Science and Engineering |
Degree Granting Institution: | University of Illinois at Urbana-Champaign |
Degree: | Ph.D. |
Genre: | Dissertation |
Subject(s): | Engineering, Materials Science |
Abstract: | The method is applied to the self-consistent electronic structural calculations of the Si(001) 2 x 1 surface with symmetric and buckled dimers, As/Si(001) 2 x 1 and Sb/Si(001) 2 x 1 surfaces with symmetric dimers, and the hydrogen-passivated Si(001) 2 x 1 surface, as well as the reflectance-difference spectra of Si(001) 2 x 1 and 2 x 2 surfaces. The calculating work function of Si(001) 2 x 1 surface supports the buckled dimer model. For the As/Si(001) surface, we find substantial charge transfer, indicating a strong ionic character in the As-Si bonds. And the strong polar covalent bonding between surface As atoms and underlying Si atoms may be responsible for the stability of the As/Si(001) surface. A pathway was found for the desorption of H2 molecules from the Si(001) 2 x 1 surface in which the activation energy barrier is negligible and the desorption energy is approximately 60 kcal/mol, in agreement with experimental findings. |
Issue Date: | 2001 |
Type: | Text |
Language: | English |
Description: | 93 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2001. |
URI: | http://hdl.handle.net/2142/82705 |
Other Identifier(s): | (MiAaPQ)AAI3023121 |
Date Available in IDEALS: | 2015-09-25 |
Date Deposited: | 2001 |
This item appears in the following Collection(s)
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Dissertations and Theses - Materials Science and Engineering
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Graduate Dissertations and Theses at Illinois
Graduate Theses and Dissertations at Illinois