{"paper":{"title":"First-principles structure search for the stable isomers of stoichiometric WS2 nano-clusters","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mes-hall","physics.atm-clus","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Hadi Akbarzadeh, MohammadReza Jangrouei, Mojtaba Alaei, Roohollah Hafizi, S. Javad Hashemifar","submitted_at":"2016-06-27T16:28:11Z","abstract_excerpt":"In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within three different exchange-correlation functionals. Our results suggest that n=3, 5, 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 600 Kelvin, n=5 and 7 exhibit higher relative stability among the studied systems. The electronic properties and energy gap of the lowest energy isomers were computed w"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1606.08355","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"}