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dc.contributor.authorCheung, David L.
dc.date.accessioned2016-05-16T11:47:41Z
dc.date.available2016-05-16T11:47:41Z
dc.date.issued2016-04-07
dc.identifier.citationFortuna, Sara; Cheung, David L.; Johnston, Karen (2016) 'Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view'. Journal Of Chemical Physics, 144 (13):134707/1-134707/8.en_IE
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/10379/5806
dc.descriptionJournal articleen_IE
dc.description.abstractThe self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembledstructure depends on the interplay between molecule-molecule interactions and molecule-surface interactions. Halogenated benzene derivatives on platinum have been shown to have two distinct adsorption states: a physisorbed state and a chemisorbed state, and the interplay between the two can be expected to have a profound effect on the self-assembly and phase behaviour of these systems. We developed a lattice model that explicitly includes both adsorption states, with representative interactions parameterised using density functional theory calculations. This model was used in Monte Carlo simulations to investigate pattern formation of hexahalogenated benzene molecules on the platinumsurface. Molecules that prefer the physisorbed state were found to self-assemble with ease, depending on the interactions between physisorbed molecules. In contrast, molecules that preferentially chemisorb tend to get arrested in disordered phases. However, changing the interactions between chemisorbed and physisorbed molecules affects the phase behaviour. We propose functionalising molecules in order to tune their adsorption states, as an innovative way to control monolayerstructure, leading to a promising avenue for directed assembly of novel 2D structures.en_IE
dc.description.sponsorshipAcademia Nazionale dei Lincei; Royal Society of Edinburghen_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAmerican Institute of Physicsen_IE
dc.relation.ispartofJournal Of Chemical Physicsen
dc.subjectChemistryen_IE
dc.subjectMoleculesen_IE
dc.subjectSelf-assemblyen_IE
dc.subjectSurfacesen_IE
dc.titlePhase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model viewen_IE
dc.typeArticleen_IE
dc.date.updated2016-04-07T10:37:58Z
dc.identifier.doi10.1063/1.4944936
dc.local.publishedsourcehttp://dx.doi.org/10.1063/1.4944936en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|1267880|~|
dc.internal.rssid10827046
dc.local.contactDavid Cheung, School Of Chemistry, Nuig. Email: david.cheung@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
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