Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

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dc.contributor.author Ford, MJ
dc.contributor.author Hoft, RC
dc.contributor.author Gale, JD
dc.date.accessioned 2009-06-26T04:10:27Z
dc.date.issued 2006-12
dc.identifier.citation Molecular Simulation, 2006, 32 (15), pp. 1219 - 1225
dc.identifier.issn 0892-7022
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/365
dc.description.abstract The adsorption energetics of methanethiolate and benzenethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordinates implementation for geometry input and structure optimisation. Both molecules are covalently bound with interaction energies of 1.85 and 1.43eV for methanethiolate and benzenethiolate, respectively. The preferred binding site is slightly offset from the bridge site in both cases towards the fcc-hollow. The potential energy surfaces (PES) have depths of 0.36 and 0.22eV, the hollow sites are local maxima in both cases, and there is no barrier to diffusion of the molecule at the bridge site. The corresponding dimers are weakly bound for methanethiolate and benzenethiolate, with binding energies of 0.38 and 0.16eV, respectively, and the preferred binding geometry is with the two sulphur atoms close to adjacent atop sites. The barrier to dissociation of the dimer dimethyl disulphide is estimated to lie between 0.3 and 0.35eV.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1080/08927020601052872
dc.title Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory
dc.type Journal Article
dc.parent Molecular Simulation
dc.journal.volume 15
dc.journal.volume 32
dc.journal.number 15 en_US
dc.publocation UK en_US
dc.identifier.startpage 1219 en_US
dc.identifier.endpage 1225 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.for 0204 Condensed Matter Physics
dc.personcode 020323
dc.personcode 10203622
dc.percentage 100 en_US
dc.classification.name Colloid and Surface Chemistry en_US
dc.classification.type FOR-08 en_US
dc.description.keywords Density functional theory
dc.description.keywords Gold-thiol
dc.description.keywords Self-assembled monolayers
dc.description.keywords Thiol adsorption
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Open Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
pubs.consider-herdc true


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