{"paper":{"title":"A Density Functional Study of O2 Adsorption on (100) Surface of gamma-Uranium","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"A. K. Ray, M. N. Huda","submitted_at":"2004-04-29T04:20:12Z","abstract_excerpt":"We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular adsorptions. We found interstitial adsorption of molecular oxygen to be less probable, as no bound states were found in this case. Upon oxygen adsorption, O 2p orbitals is found to hybridize with U 5f bands, and part of the U 5f electrons become more localized. Also there is a significant charge transfer from the first layer of the uranium surface to the oxygen atom"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0404697","kind":"arxiv","version":1},"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"}