{"id":"W2897926876","doi":"10.1039/c8cp06023a","title":"Atomistic determination of the surface structure of Cu<sub>2</sub>O(111): experiment and theory","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Copper-based nanomaterials and applications","field":"Materials Science","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"Exciton Technologies (Canada)","funders":"Centre of Excellence in Exciton Science; Division of Materials Research; Australian Research Council; Basic Energy Sciences; Materials Research Science and Engineering Center, Harvard University; National Energy Research Scientific Computing Center; Northwestern University; Laboratory Directed Research and Development; Argonne National Laboratory; U.S. Department of Energy; Office of Science; National Science Foundation","keywords":"Dangling bond; Scanning tunneling microscope; Density functional theory; Vacancy defect; Chemical physics; Crystallography; Surface reconstruction; Band gap; Low-energy electron diffraction; Electronic structure; Chemistry; Copper; Materials science; Electron diffraction; Computational chemistry; Diffraction; Hydrogen; Nanotechnology; Surface (topology)","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003050486,0.0006956735,0.0007715549,0.000518729,0.0004534556,0.0005373839,0.001833893,0.001212585,0.001814433],"category_scores_gemma":[0.0005320346,0.0003882265,0.000528844,0.0004963891,0.001108716,0.0008945913,0.0004875533,0.000593874,0.0002774638],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001421769,"about_ca_system_score_gemma":0.00064357,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003743292,"about_ca_topic_score_gemma":0.001953931,"domain_scores_codex":[0.9998124,0.00003229017,0.000007564556,0.0000288783,0.000086286,0.00003265457],"domain_scores_gemma":[0.9998112,0.00007460553,0.00002146718,0.000037541,0.00003691724,0.00001821882],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000225671,0.000240502,0.005414235,0.001915244,0.0001599139,0.0008046671,0.0002668265,0.6809819,0.0940109,0.1938606,0.003442659,0.01867686],"study_design_scores_gemma":[0.00001938684,0.00003731123,0.001364915,0.00001787451,0.00001155809,0.00005506271,0.00003927667,0.9769158,0.004304833,0.01638935,0.0008250453,0.00001952166],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.734005,0.007588228,0.2095838,0.001527262,0.0002163861,0.00021997,0.002955742,0.0009337807,0.04296987],"genre_scores_gemma":[0.971412,0.001964797,0.02445756,0.0001621251,0.00004961727,0.0002285699,0.0006265058,0.00007863267,0.001020249],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003743292,"threshold_uncertainty_score":0.01031566,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007142352610794936,"score_gpt":0.2402015495782251,"score_spread":0.2330591969674302,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}