The effect of surface symmetry on the adsorption energetics of SCH 3 on gold surfaces studied using Density Functional Theory

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dc.contributor.author Masens, C
dc.contributor.author Ford, MJ
dc.contributor.author Cortie, MB
dc.date.accessioned 2009-06-26T04:10:26Z
dc.date.issued 2005-04-10
dc.identifier.citation Surface Science, 2005, 580 (1-3), pp. 19 - 29
dc.identifier.issn 0039-6028
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/358
dc.description.abstract Adsorption of methanethiol onto the three, high symmetry gold surfaces has been studied at the density functional level using a linear combination of atomic orbitals approach. In all three cases the bond energy between the thiolate radical and surface is typical of a covalent bond, and is of the order of 40 kcal mol-1. For the (1 1 1) surface the fcc hollow site is slightly more stable than the bridge site. For the (1 0 0) surfaces the four-fold hollow is clearly the most stable, and for the reconstructed (1 1 0) surface the bridge/edge sites either side of the first layer atoms are preferred. The calculated differences in binding energy between the three surfaces indicate that the thiolate will preferentially bind to the Au(1 1 0) or (1 0 0) before (1 1 1) surface, by about 10 kcal mol-1. The (1 1 0) surface is slightly more favourable than the (1 0 0), although the energy difference is only 3 kcal mol-1. The results suggest the possibility of selectively functionalising the different facets offered by a gold nanoparticle. © 2005 Elsevier B.V. All rights reserved.
dc.language eng
dc.relation.hasversion Accepted manuscript version
dc.relation.isbasedon 10.1016/j.susc.2005.01.047
dc.rights NOTICE: this is the author’s version of a work that was accepted for publication in Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Surface Science, Volume 580, Issues 1–3, 10 April 2005, Pages 19–29 DOI# http://dx.doi.org/10.1016/j.susc.2005.01.047
dc.title The effect of surface symmetry on the adsorption energetics of SCH 3 on gold surfaces studied using Density Functional Theory
dc.type Journal Article
dc.parent Surface Science
dc.journal.volume 1-3
dc.journal.volume 580
dc.journal.number 1-3 en_US
dc.publocation Amsterdam, Netherlands en_US
dc.identifier.startpage 19 en_US
dc.identifier.endpage 29 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.for 030603 Colloid and Surface Chemistry
dc.for 0204 Condensed Matter Physics
dc.personcode 020302
dc.personcode 020323
dc.percentage 50 en_US
dc.classification.name Colloid and Surface Chemistry en_US
dc.classification.type FOR-08 en_US
dc.custom 2.168 en_US
dc.description.keywords density functional calculations; surface chemical reaction; gold; carbon; sulphur; hydrogen; tbiol; adatoms en_US
dc.description.keywords Adatoms
dc.description.keywords Density functional calculations
dc.description.keywords Gold, carbon, sulphur, hydrogen
dc.description.keywords Surface chemical reaction
dc.description.keywords Thiol
dc.description.keywords Adatoms
dc.description.keywords Density functional calculations
dc.description.keywords Gold, carbon, sulphur, hydrogen
dc.description.keywords Surface chemical reaction
dc.description.keywords Thiol
dc.description.keywords Adatoms
dc.description.keywords Density functional calculations
dc.description.keywords Gold, carbon, sulphur, hydrogen
dc.description.keywords Surface chemical reaction
dc.description.keywords Thiol
dc.description.keywords Adatoms
dc.description.keywords Density functional calculations
dc.description.keywords Gold, carbon, sulphur, hydrogen
dc.description.keywords Surface chemical reaction
dc.description.keywords Thiol
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


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