{"doi":"10.1021/acs.jpcc.2c08632","title":"Molecular Orientation of −PO<sub>3</sub>H<sub>2</sub> and −COOH Functionalized Dyes on TiO<sub>2</sub>, Al<sub>2</sub>O<sub>3</sub>, ZrO<sub>2</sub>, and ITO: A Comparative Study","abstract":"Modifying metal oxides (MO x ) with organic monolayers is widely employed to tailor interfacial properties in organic electronic devices and dye-sensitized solar cells. The effects of modification are frequently assessed by performing experiments on model monolayer|MO x interfaces, where an “inert” MO x (e.g., Al 2 O 3 ) is used as a control for an “active” MO x (e.g., TiO 2 ). An underlying assumption in these studies is that the inert and active monolayer|MO x structures are similar. This assumption was examined here. Using UV–vis attenuated total reflection spectroscopy, we measured the mean tilt angle of 4,4′-(anthracene-9,10-diyl)bis(4,1-phenylene)diphosphonic acid ( A1P ) adsorbed on indium tin oxide (ITO), TiO 2, ZrO 2, and Al 2 O 3 . When the surface roughness of the MO x substrate and the surface coverage (Γ) of the A1P film were constant, the orientation of A1P was the same. 4,4′-(Anthracene-9,10-diyl)bis(4,1-phenylene)dicarboxylic acid ( A1C ) was adsorbed on the same set of MO x substrates. The orientation of A1C and A1P on ITO was the same, which is likely due to the intermolecular interactions resulting from the high and approximately equal Γ of both films. Comparing A1C films at equal Γ on TiO 2 and Al 2 O 3 with equal surface roughness, again, the orientation was the same. MD simulations of A1C and A1P on TiO 2 produced nearly identical tilt angle distributions, supporting the experimental findings. This study provides the first experimental validation of the assumption that the monolayer|MO x structure is the same regardless of the nature of the metal oxide substrate.","journal":"The Journal of Physical Chemistry C","year":2023,"id":345593,"datarank":0.45833423197851,"base_score":2.5649493574615367,"endowment":2.5649493574615367,"self_citation_contribution":0.38474240361923057,"citation_network_contribution":0.0735918283592794,"self_endowment_contribution":0.38474240361923057,"citer_contribution":0.0735918283592794,"corpus_percentile":null,"corpus_rank":null,"citation_count":12,"citer_count":5,"citers_with_citation_signal":3,"citers_with_endowment":3,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.954,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2023-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":379934,"name":"Lianqing Zheng","orcid":null,"position":1,"is_corresponding":false},{"id":1085575,"name":"Alex J. Robb","orcid":"0000-0002-2536-3911","position":2,"is_corresponding":false},{"id":1085576,"name":"Drake Beery","orcid":"0000-0001-9605-1803","position":3,"is_corresponding":false},{"id":378932,"name":"Wei Yang","orcid":"0000-0002-4520-3253","position":4,"is_corresponding":false},{"id":378934,"name":"Kenneth Hanson","orcid":"0000-0001-7219-7808","position":5,"is_corresponding":false},{"id":378933,"name":"S. Scott Saavedra","orcid":"0000-0002-9946-2664","position":6,"is_corresponding":false},{"id":1086046,"name":"Dhruba K. Pattadar","orcid":null,"position":0,"is_corresponding":true}],"reference_count":67,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-07-19T01:11:44.152490Z","pmid":"36908684","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}