{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/82705"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/82705","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Planar Orbital Method for Surface Electronic Structures","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Li, Guangwei"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Materials Science and Engineering","degree_department":null,"school":null,"contributors":["Chang, Yia-Chung","Greene, Joseph E."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-09-25T20:52:33Z","date_published":"2015-09-25T20:52:33Z","updated_at":"2026-07-22T22:26:18Z","subjects":["Engineering, Materials Science"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(MiAaPQ)AAI3023121"],"render_values":[{"text":"(MiAaPQ)AAI3023121","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/82705","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Chang, Yia-Chung","Greene, Joseph E."]},{"key":"dc:creator","label":"Author","values":["Li, Guangwei"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-09-25T20:52:33Z","10000-01-01","2001"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Materials Science and Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Engineering, Materials Science"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/82705","(MiAaPQ)AAI3023121"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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). 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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). 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