{"id":"W2208335300","doi":"10.1139/cjc-2015-0523","title":"Band gap modulation of graphyne via chemical functionalization: a density functional theory study","year":2015,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Graphene research and applications","field":"Materials Science","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Graphyne; Density functional theory; Chemistry; Surface modification; Molecule; Band gap; Adsorption; Electronic band structure; Computational chemistry; Chemical physics; Nanotechnology; Organic chemistry; Materials science; Physical chemistry; Condensed matter physics; Optoelectronics; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001639538,0.0003262864,0.0002571758,0.0002013996,0.0002065396,0.0001957075,0.0004425527,0.0005838355,0.001758779],"category_scores_gemma":[0.0001679174,0.0001382914,0.0003188107,0.0001505584,0.0003228533,0.0003123876,0.0001603749,0.0003627574,0.0001183681],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003072772,"about_ca_system_score_gemma":0.0001711079,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001397965,"about_ca_topic_score_gemma":0.001655448,"domain_scores_codex":[0.9999473,0.0000089205,0.000001567794,0.000008248651,0.00001820876,0.00001570097],"domain_scores_gemma":[0.9999527,0.00002385733,0.000006612027,0.000003557246,0.000009189938,0.00000418357],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000267719,0.0002516739,0.000944707,0.0007900635,0.00007228024,0.0006722608,0.0001696261,0.07622309,0.884818,0.02442316,0.0008268956,0.01054058],"study_design_scores_gemma":[0.00008029534,0.00087287,0.004640652,0.00005267615,0.00007774198,0.0002343542,0.0001705419,0.7306431,0.2568625,0.003784459,0.002516683,0.00006409394],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9767118,0.0009685897,0.01553977,0.000241584,0.00004834049,0.0000388988,0.0001469998,0.00006593551,0.00623818],"genre_scores_gemma":[0.9946689,0.0005557783,0.003731586,0.00004030332,0.000005267023,0.00002032218,0.00008887416,0.000008897053,0.000880041],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001758779,"threshold_uncertainty_score":0.005883694,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03473352993179936,"score_gpt":0.2485312378490835,"score_spread":0.2137977079172841,"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."}}