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 Hoft, Rainer en_US
dc.contributor.author Gale, Julian en_US
dc.contributor.author Ford, Mike en_US
dc.date.accessioned 2009-06-26T04:10:27Z
dc.date.available 2009-06-26T04:10:27Z
dc.date.issued 2006 en_US
dc.identifier 2006004779 en_US
dc.identifier.citation Ford Michael, Hoft Rainer, and Gale Julian 2006, 'Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory', Taylor & Francis, vol. 32, no. 15, pp. 1219-1225. en_US
dc.identifier.issn 0892-7022 en_US
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/365
dc.description.abstract Th adsorption energies of methanethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordination implementation for geometry input and sturcture optimisation. Both molecules are covalently boudn with interaction energies of 1.85 and 1.43 eV for methanethiolate and benzenethiolate, respectively. The preferred binding site is slightly offset from the bridge sire i both cases towards the fcc-hollow. The potential energy durfacces (PES) have depths of 0.36 and 0.22 eV, the hollow sites are local maxima in both cases, and there is not barrier to diffusion ofthe molecule at the bridge site. The corresponding dimers are weakly bound for methanethiolate and benzenthiolate, 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 like between 0.3 and 0.35eV. en_US
dc.publisher Taylor & Francis en_US
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon http://dx.doi.org/10.1080/08927020601052872 en_US
dc.rights This is an electronic version of an article published in Ford Michael, Hoft Rainer, and Gale Julian 2006, 'Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory. Molecular Simulation, Vol. 32, No. 15, 30 December 2006, 1219–1225. Molecular Simulation is available online at http://www.tandfonline.com/doi/abs/10.1080/08927020601052872 en_US
dc.title Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory en_US
dc.parent Molecular Simulation en_US
dc.journal.volume 32 en_US
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 020400 en_US
dc.personcode 020323 en_US
dc.personcode 10203622 en_US
dc.personcode 0000020557 en_US
dc.percentage 100 en_US
dc.classification.name Colloid and Surface Chemistry en_US
dc.classification.type FOR-08 en_US
dc.description.keywords self-assembled monolayers, thio adsoprtion, gold-thiol, density functional theory en_US


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