Structure and Dynamics of 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.funderAbbott Germany
dc.contributor.funderChips Joint Undertaking
dc.contributor.funderVlaamse regering
dc.contributor.funderRomania
dc.contributor.funderBusiness Finland
dc.contributor.funderEuropean Commission, EU
dc.contributor.funderElectricité de France, EDF
dc.contributor.funderDystonia Ireland
dc.contributor.funderIrish Research Council, GOIPG/2023/4025
dc.contributor.funderResearch Ireland, GOIPD/2025/976
dc.contributor.funderHORIZON EUROPE Framework Programme, 101183277
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.sponsorshipMS is supported by a Research Ireland (formerly Irish Research Council) Government of Ireland PhD Fellowship, Grant Number GOIPG/2023/4025. C-LN is supported by a Research Ireland (formerly Irish Research Council) Government of Ireland Postdoctoral Fellowship, Grant Number GOIPD/2025/976. MN is supported by the NanoIC Pilot Line ( www.nanoic-project.eu ). The acquisition and operation of NanoIC are jointly funded by the Chips Joint Undertaking through the European Union’s Digital Europe (101183266) and Horizon Europe programs (101183277), as well as by the participating states: Belgium (Flanders), France, Germany, Finland, Ireland, and Romania. We acknowledge the Irish Centre for High End Computing (ICHEC) and LuxProvide for computing resources.
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 Dynamics of Co and Ru Adatoms and Nanoclusters on Tungsten Dichalcogenide Monolayers', Journal of Physical Chemistry C, vol. 130, no. 33, pp. 11738-11753. < https://pubs.acs.org/jpccck/article/doi/10.1021/acs.jpcc.6c01928/5245979/Structure-and-Dynamics-of-Co-and-Ru-Adatoms-and >
dc.identifier.endpage11753
dc.identifier.issn1932-7447
dc.identifier.issued33
dc.identifier.journaltitleJournal of Physical Chemistry C
dc.identifier.othercrossref: 10.1021/acs.jpcc.6c01928
dc.identifier.startpage11738
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.rightsPublisher Copyright: © 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 Dynamics of Co and Ru Adatoms and Nanoclusters on Tungsten Dichalcogenide Monolayersen
dc.typeArticle (peer-reviewed)
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