{"paper":{"title":"Comparative computational study of lithium and sodium insertion in van der Waals and covalent tetracyanoethylene (TCNE) -based crystals as promising materials for organic lithium and sodium ion batteries","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Sergei Manzhos, Yingqian Chen","submitted_at":"2015-11-24T11:11:20Z","abstract_excerpt":"We present a comparative ab initio study of Li and Na insertion in molecular (van der Waals) crystals of TCNE (tetracyanoethylene) as well as in covalent Li/Na-TCNE crystals. We confirm the structure of previously synthesized (covalent) Li-TCNE crystal as well as predict the existence of its Na-TCNE analogue. In the molecular/covalent TCNE crystals, insertion sites are identified with the binding energy of Li and Na up to 2.7/1.8 and 2.6/1.8 eV stronger than Li and Na cohesive energy, respectively, in dilute concentrations. Up to 5.5/2.5 and 3/2 Li and Na atoms per TCNE unit can be inserted in"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1511.07649","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"}