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Contrary to previous reports, coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations with sizable quadruple-\u03b6 basis sets incorporating the spin\u2013orbit (SO) effect reveal that the planar 10.b structure is the true global minimum for Au10, not the three-dimensional 10.a structure. Two-component spin\u2013orbit density functional theory calculations demonstrate that the SO effect is minimal for most Au10 isomers, except for the 10.f structure. A straightforward diagnostic tool is proposed for identifying Au cluster structures with strong spin\u2013orbit coupling based on 6p orbital occupation. The calculated IR spectra based on Boltzmann averaging the six Au10 isomers show good agreement with recent experimental spectra although minor discrepancies are noted potentially due to interactions with Kr. The results suggest that the transition point to non-planar global minimum structures for Au clusters lies beyond Au10 but is nearby.<\/jats:p>","DOI":"10.1063\/5.0234144","type":"journal-article","created":{"date-parts":[[2024,11,8]],"date-time":"2024-11-08T10:45:47Z","timestamp":1731062747000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Revisiting the global minimum of Au10 clusters"],"prefix":"10.1063","volume":"161","author":[{"given":"Jungyoon","family":"Kim","sequence":"first","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wonil","family":"Seo","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeongmin","family":"Park","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ingyeong","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1214-8822","authenticated-orcid":false,"given":"Eunji","family":"Park","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7783-0200","authenticated-orcid":false,"given":"Joonghan","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,11,8]]},"reference":[{"key":"2024110810454244200_c1","doi-asserted-by":"publisher","first-page":"1709","DOI":"10.1021\/cr00016a002","article-title":"Large clusters and colloids. 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