{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T22:24:46Z","timestamp":1787005486986,"version":"build-2736575974"},"reference-count":54,"publisher":"AIP Publishing","issue":"24","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,12,28]]},"abstract":"<jats:p>The submersion of neutral sodium clusters Nan (n = 10, 20, 30) in HeN (N \u2272 90\u2009000) is investigated by zero-point averaged dynamics (ZPAD) simulations, the quantum nature of helium atoms being taken into account through the use of He\u2013He pseudopotentials. Nan clusters are described by tight-binding models; their initial structures are taken from the Quantum Cluster Database, locally optimized, and compared with structures predicted by popular density functionals in order to confirm their suitability. Helium nanodroplets (HNDs) are formed by successive coalescences of smaller droplets, a process that may excite a HND vibrational mode with no influence on the propensity of Nan for submersion in helium. Interestingly, Na20 is found to possibly rearrange at the HND surface at the early times of Na20He79989 dynamics, a behavior absent from other calculations. Three He\u2013He pseudopotentials were mainly tested. Simulations based on the two shallowest pseudopotentials yield swift submersion of Nan (t &amp;lt; 100\u00a0ps) at all n investigated here, in disagreement with experiments that predict that submersion should be a slow process occurring when n \u2273 21. The submersion dynamics of Nan is slower with the third and deepest pseudopotential, but calculations up to 250\u00a0ps did not enable us to identify a critical size nc \u2248 20 for submersion. We believe that ZPAD can help model the submersion of alkali clusters in HNDs of experimental size in a reasonable amount of time, provided that some effort is made to build He\u2013He pseudopotentials more specific to submersion and large HNDs.<\/jats:p>","DOI":"10.1063\/5.0302089","type":"journal-article","created":{"date-parts":[[2025,12,23]],"date-time":"2025-12-23T13:02:07Z","timestamp":1766494927000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Submersion of sodium clusters in helium nanodroplets and critical assessment of He\u2013He pseudopotentials"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9419-4808","authenticated-orcid":false,"given":"David A.","family":"Bonhommeau","sequence":"first","affiliation":[{"name":"Universit\u00e9 Paris-Saclay, Univ Evry, CY Cergy Paris Universit\u00e9, CNRS, LAMBE , 91025 Evry-Courcouronnes,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1429-9379","authenticated-orcid":false,"given":"Yannick","family":"Jeanvoine","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Paris-Saclay, Univ Evry, CY Cergy Paris Universit\u00e9, CNRS, LAMBE , 91025 Evry-Courcouronnes,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,12,23]]},"reference":[{"key":"2025122308020477100_c1","doi-asserted-by":"publisher","first-page":"2083","DOI":"10.1126\/science.279.5359.2083","volume":"279","year":"1998","journal-title":"Science"},{"key":"2025122308020477100_c2","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1006\/jmsp.1997.7343","volume":"185","year":"1997","journal-title":"J.\u00a0Mol. 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