Adsorption of amine compounds on the Au(111) surface: A density functional study

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dc.contributor.author Hoft, RC
dc.contributor.author Ford, MJ
dc.contributor.author McDonagh, AM
dc.contributor.author Cortie, MB
dc.date.accessioned 2009-12-21T02:28:54Z
dc.date.issued 2007-09-20
dc.identifier.citation Journal of Physical Chemistry C, 2007, 111 (37), pp. 13886 - 13891
dc.identifier.issn 1932-7447
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/3576
dc.description.abstract A Density Functional Theory study of the adsorption energetics of various amine compounds on the gold-(111) surface revealed that preferential binding occurs in under-coordinated sites. The largest binding energy is obtained when a gold adatom is placed in the fee position and the amine positioned with the nitrogen above the adatom. The results are compared with previous calculations for thiols, phosphines, and ethynylbenzene molecules to provide a meaningful comparison within a consistent computational framework. The systematic increase in binding energy with methyl group substitution previously observed for phosphine compounds is not observed for the amine analogues. The binding energy of the amines is considerably lower than that for thiols and binding is indicated for only the adatom geometry-a result consistent with experimental data. © 2007 American Chemical Society.
dc.language eng
dc.relation.hasversion Accepted manuscript version
dc.relation.isbasedon 10.1021/jp072494t
dc.title Adsorption of amine compounds on the Au(111) surface: A density functional study
dc.type Journal Article
dc.parent Journal of Physical Chemistry C
dc.journal.volume 37
dc.journal.volume 111
dc.journal.number 37 en_US
dc.publocation Washington en_US
dc.identifier.startpage 13886 en_US
dc.identifier.endpage 13891 en_US
dc.cauo.name SCI.Chemistry and Forensic Sciences en_US
dc.conference Verified OK en_US
dc.for 0306 Physical Chemistry (Incl. Structural)
dc.personcode 020302
dc.personcode 020323
dc.personcode 030871
dc.personcode 10203622
dc.percentage 100 en_US
dc.classification.name Physical Chemistry (incl. Structural en_US
dc.classification.type FOR-08 en_US
dc.location.activity ISI000249501800036 en_US
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 - Forensic 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
utslib.collection.history School of Chemistry and Forensic Science (ID: 339)
utslib.collection.history General (ID: 2)


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