{"paper":{"title":"On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech","physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"I. Goikoetxea, J.I.Juaristi, J. Meyer, K. Reuter, M. Alducin","submitted_at":"2014-03-21T21:34:09Z","abstract_excerpt":"We simulate the scattering of O$_2$ from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-functional theory (DFT). The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising from a physisorption and chemisorption part of the interaction potential, are fully reproduced. Given the inadequate description of the physisorption properties in semi-local DFT, our work casts severe doubts on the prevalent notion to use molecular scattering data as indirect evid"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1403.5576","kind":"arxiv","version":2},"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"}