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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
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
Description:93 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2001.
Other Identifier(s):(MiAaPQ)AAI3023121
Date Available in IDEALS:2015-09-25
Date Deposited:2001

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