Structure and dynamicsbof Co and Ru adatoms and nanoclusters on tungsten dichalcogenide monolayers

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dc.contributor.authorSweetman, Michael
dc.contributor.authorNolan, Michael
dc.contributor.authorNies, Cara-Lena
dc.contributor.funderTaighde Éireann - Research Ireland
dc.contributor.funderEuropean Union
dc.date.accessioned2026-08-17T10:56:02Z
dc.date.available2026-08-17T10:56:02Z
dc.date.issued2026-08-05
dc.description.abstractTungsten dichalcogenide monolayers have unique properties that make them promising as channel materials in next-generation semiconductor devices, atomically thin diffusion barriers in interconnects, and low-dimensional supports for catalysis. These applications require interfacing the monolayer with a metal, whose morphology typically determines which applications are viable. An atomistic understanding of how metals interact and grow on these monolayers is therefore essential. Theoreticalworkhaslargelyaddressedsingle-atomadsorptionanddoping,or pristine metal−monolayer interfaces, leaving the early stages of metal growth unexplored. Using density functional theory, we study the relaxations and dynamics of Co and Ru adatoms, dimers, and4-atomnanoclustersonWS2, WSe2, andWTe2. This allows us to develop a comprehensive understanding of the fundamental interactions between adsorbed metal atoms and monolayers, revealing the role different metal−substrate and metal−metal interactions have inaffectingpreferredadsorptionsites,nanoclusterstructure,andpotentialmorphology.Wefindboth metals interact strongly with all three monolayers and may also induce structural changes that affect thin-film growth. The larger lattice parameters ofWSe2 andWTe2 drive a strong preference for interstitial adsorption. Interstitial adsorption can cause displacement of W atoms in WTe2 and trigger a local hexagonal-to-orthorhombic phase change in the monolayer. Co and Ru can also promote the formation of chalcogen vacancies by displacing the chalcogen atom and occupying the resulting vacant site. Overall, Ru favors vertical growth, with stability driven by metal−metal interaction, whereas Co is most stable at interstitial sites.en
dc.description.sponsorshipResearch Ireland|GOIPG/2023/4025
dc.description.sponsorshipEuropean Union|101183266
dc.description.sponsorshipEuropean Union|101183277
dc.description.versionAccepted Version
dc.format.extent16
dc.format.mimetypeapplication/pdfen
dc.identifier.authororcidSweetman, Michael
dc.identifier.authororcidNolan, Michael§0000-0002-5224-8580
dc.identifier.authororcidNies, Cara-Lena§0000-0003-0959-2615
dc.identifier.citationSweetman, M, Nolan, M & Nies, C-L 2026, 'Structure and dynamicsbof Co and Ru adatoms and nanoclusters on tungsten dichalcogenide monolayers', Journal of Physical Chemistry C, vol. 130, no. 33, pp. 1-16. https://doi.org/10.1021/acs.jpcc.6c01928
dc.identifier.doi10.1021/acs.jpcc.6c01928
dc.identifier.endpage16
dc.identifier.issn1932-7447
dc.identifier.issued33
dc.identifier.journaltitleJournal of Physical Chemistry C
dc.identifier.othercrossref: 10.1021/acs.jpcc.6c01928
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/10468/19121
dc.identifier.volume130
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.urihttps://www.scopus.com/pages/publications/105047853165
dc.relation.urihttps://pubs.acs.org/jpccck/article/doi/10.1021/acs.jpcc.6c01928/5245979/Structure-and-Dynamics-of-Co-and-Ru-Adatoms-and
dc.rights© 2026, the Authors. Published by American Chemical Society.
dc.rights.accessrightsopen access
dc.rights.licensenameAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.statusPeer reviewed
dc.subjectCo and Ru Adatoms
dc.subjectNanoclusters
dc.subjectTungsten Dichalcogenide Monolayers
dc.subject[TyndallMicroNano]
dc.titleStructure and dynamicsbof Co and Ru adatoms and nanoclusters on tungsten dichalcogenide monolayersen
dc.typeArticle (peer-reviewed)
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