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oai:www.ideals.illinois.edu:2142/82705 2023-07-11 col_2142_5131 col_2142_13836 com_2142_5130 com_2142_13835 com_2142_234

Chang, Yia-Chung Greene, Joseph E. Li, Guangwei 2015-09-25T20:52:33Z 2015-09-25T20:52:33Z 10000-01-01 2001 2001 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. Made available in DSpace on 2015-09-25T20:52:33Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3023121.pdf: 4018243 bytes, checksum: 95f7f0c6b20a3a38f365904e3344ec25 (MD5) Previous issue date: 2001 Embargo set by: Seth Robbins for item 83986 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 93 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2001. http://hdl.handle.net/2142/82705 (MiAaPQ)AAI3023121 eng Engineering, Materials Science Planar Orbital Method for Surface Electronic Structures text Materials Science and Engineering Materials Science and Engineering University of Illinois at Urbana-Champaign Dissertation Ph.D.