{"id":{"repo_id":"gatech","oai_identifier":"oai:repository.gatech.edu:1853/43584"},"canonical_url":"https://search.dev.ndltd.org/etd/gatech/oai:repository.gatech.edu:1853/43584","repository":{"repo_id":"gatech","name":"Georgia Tech","base_url":"https://repository.gatech.edu/server/oai/request"},"display":{"title":"Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers","abstract":"The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data.","abstract_html":"The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data.","abstract_has_math":false,"creators":["Wood, Christopher Alan"],"institution":"Georgia Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Chemistry and Biochemistry","school":null,"contributors":[],"advisors":["Brédas, Jean-Luc"],"committee_chairs":[],"committee_members":["Bongiorno, Angelo","Sherrill, David"],"year":2012,"date_issued":"2012-01-17","date_published":"2012-01-17","updated_at":"2026-07-27T19:51:20Z","subjects":["Density functional theory"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/1853/43584","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Brédas, Jean-Luc"]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Bongiorno, Angelo","Sherrill, David"]},{"key":"dc:contributor.department","label":"Department","values":["Chemistry and Biochemistry"]},{"key":"dc:creator","label":"Author","values":["Wood, Christopher Alan"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2012-06-06T16:42:54Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2012-06-06T16:42:54Z"]},{"key":"dc:date.issued","label":"Date","values":["2012-01-17"]},{"key":"dc:publisher","label":"Institution","values":["Georgia Institute of Technology"]},{"key":"dc:type","label":"Dc Type","values":["Text"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Density functional theory"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1853/43584"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["MS"]},{"key":"dc:title","label":"Title","values":["Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers"]}]}],"canonical_facts":{"dc:contributor.advisor":["Brédas, Jean-Luc"],"dc:contributor.committeemember":["Bongiorno, Angelo","Sherrill, David"],"dc:contributor.department":["Chemistry and Biochemistry"],"dc:creator":["Wood, Christopher Alan"],"dc:date.accessioned":["2012-06-06T16:42:54Z"],"dc:date.available":["2012-06-06T16:42:54Z"],"dc:date.issued":["2012-01-17"],"dc:description.abstract":["The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data."],"dc:description.degree":["MS"],"dc:identifier.uri":["http://hdl.handle.net/1853/43584"],"dc:publisher":["Georgia Institute of Technology"],"dc:subject":["Density functional theory"],"dc:title":["Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers"],"dc:type":["Text"]},"updated_at":"2026-07-27T19:51:20Z"}