{"paper":{"title":"First-principle prediction of the existence of C64-graphyne and its nitrogen and boron substitutions","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Hui Li, Jiali Wu, Junxian Liu, M. Yu, Zihua Xin","submitted_at":"2018-07-31T22:50:30Z","abstract_excerpt":"By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable structure with the lattice parameter of 9.291 {\\AA}. The carbon hexatomic ring in C64-graphyne contains two quite distinct C-C bonds, which is known as cyclohexatriene. Its electronic band structures show a semiconductor nature with a narrow direct band gap of 0.35 eV. Interestingly, by substituting one nitrogen atom for a carbon atom in the hexatomic ring or a s"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1808.00102","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"}