{"paper":{"title":"A comparative study of the energetics of CO on stepped and kinked Cu surfaces using density functional theory","license":"","headline":"","cross_cats":["cond-mat.other"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Abdelkader Kara, Faisal Mehmood, Klaus Peter Bohnen, Talat S. Rahman","submitted_at":"2005-11-29T18:16:04Z","abstract_excerpt":"Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with experimental observations. On each surface the adsorption energy is also found to decrease with increase in coverage, although the decrement is not uniform. Calculated vibrational properties show an increase in the frequency of the metal-C mode with decrease in coordination whereas no such effect is found in the frequency of the CO stretch mode. Examination of th"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0511679","kind":"arxiv","version":3},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}