{"id":{"repo_id":"lsu-thes","oai_identifier":"oai:repository.lsu.edu:gradschool_dissertations-1259"},"canonical_url":"https://search.dev.ndltd.org/etd/lsu-thes/oai:repository.lsu.edu:gradschool_dissertations-1259","repository":{"repo_id":"lsu-thes","name":"Lousiana State University","base_url":"https://repository.lsu.edu/do/oai/"},"display":{"title":"Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters","abstract":"We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by calculating fragmentation channels and Löwdin charge distributions. We have also analyzed the reactions of neutral copper oxide clusters (CunOn with n=1-8) and organic compounds (phenol, ortho-chlorophenol, and para-chlorophenol) using DFT calculations of geometries, thermodynamic properties, reaction pathways, adsorption energies, and Löwdin charge distributions.","abstract_html":"We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by calculating fragmentation channels and Löwdin charge distributions. We have also analyzed the reactions of neutral copper oxide clusters (CunOn with n=1-8) and organic compounds (phenol, ortho-chlorophenol, and para-chlorophenol) using DFT calculations of geometries, thermodynamic properties, reaction pathways, adsorption energies, and Löwdin charge distributions.","abstract_has_math":false,"creators":["Bae, Gyun-Tack"],"institution":"Chemistry","degree_name":"Doctor of Philosophy (PhD)","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2009,"date_issued":"2009-01-01T08:00:00Z","date_published":"2009-01-01T08:00:00Z","updated_at":"2026-07-24T02:57:21Z","subjects":["density functional theory","copper oxide clusters"],"languages":[],"rights":["restricted","Student has submitted appropriate documentation to restrict access to LSU for 365 days after which the document will be released for worldwide access."],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["etd-11122009-113851","https://repository.lsu.edu/gradschool_dissertations/260"],"render_values":[{"text":"etd-11122009-113851","href":null,"code":true},{"text":"https://repository.lsu.edu/gradschool_dissertations/260","href":"https://repository.lsu.edu/gradschool_dissertations/260","code":true}]}]},"links":{"outbound_url":"https://doi.org/10.31390/gradschool_dissertations.260","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Bae, Gyun-Tack"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2009-10-22"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2022-05-12T23:08:13Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Doctor of Philosophy (PhD)"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Chemistry"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["density functional theory","copper oxide clusters"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["restricted","Student has submitted appropriate documentation to restrict access to LSU for 365 days after which the document will be released for worldwide access."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["etd-11122009-113851","10.31390/gradschool_dissertations.260","https://repository.lsu.edu/gradschool_dissertations/260"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by calculating fragmentation channels and Löwdin charge distributions. We have also analyzed the reactions of neutral copper oxide clusters (CunOn with n=1-8) and organic compounds (phenol, ortho-chlorophenol, and para-chlorophenol) using DFT calculations of geometries, thermodynamic properties, reaction pathways, adsorption energies, and Löwdin charge distributions."]},{"key":"dc:title","label":"Title","values":["Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters"]}]}],"canonical_facts":{"dc:creator":["Bae, Gyun-Tack"],"dc:date":["2009-10-22"],"dc:date.available":["2022-05-12T23:08:13Z"],"dc:description.abstract":["We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by calculating fragmentation channels and Löwdin charge distributions. We have also analyzed the reactions of neutral copper oxide clusters (CunOn with n=1-8) and organic compounds (phenol, ortho-chlorophenol, and para-chlorophenol) using DFT calculations of geometries, thermodynamic properties, reaction pathways, adsorption energies, and Löwdin charge distributions."],"dc:identifier":["etd-11122009-113851","10.31390/gradschool_dissertations.260","https://repository.lsu.edu/gradschool_dissertations/260"],"dc:rights":["restricted","Student has submitted appropriate documentation to restrict access to LSU for 365 days after which the document will be released for worldwide access."],"dc:subject":["density functional theory","copper oxide clusters"],"dc:title":["Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Doctor of Philosophy (PhD)"],"thesis:institution_name":["Chemistry"]},"updated_at":"2026-07-24T02:57:21Z"}