{"paper":{"title":"Interaction of NH$_3$ gas on $\\alpha$-MoO$_3$ nanostructures $-$ a DFT investigation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mes-hall","authors_text":"R. Chandiramouli, V. Nagarajan","submitted_at":"2017-06-22T13:11:22Z","abstract_excerpt":"The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of $\\alpha$-MoO$_3$ nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated $\\alpha$-MoO$_3$ nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. $\\alpha$-MoO$_3$ nanostructures can be fine-tuned with suitable substitution "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1706.07305","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"}