{"paper":{"title":"Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Debalaya Sarker, Luca M. Ghiringhelli, Pooja Basera, Saswata Bhattacharya, Sergey V. Levchenko, Shikha Saini","submitted_at":"2018-04-04T14:45:16Z","abstract_excerpt":"Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \\leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\\textrm{O}_2}$ conditions are explored using the {\\em ab initio} atomistic thermodynamics approach. The low-energy isomers of the different clusters are identified using a massively parallel cascade genetic algorithm at the hybrid density-functional level of theory. On analyzing a large set of data, we find that the fundamental gap E$_\\textrm{g}$ of the thermodynamically stable clusters are strongly affected by t"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1804.01443","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"}