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

Hoft, RC; Ford, MJ; McDonagh, AM; Cortie, MB

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

Hoft, RC Ford, MJ

McDonagh, AM

Cortie, MB

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry C, 2007, 111 (37), pp. 13886 - 13891
Issue Date:: 2007-09-20

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Field	Value	Language
dc.contributor.author	Hoft, RC	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.contributor.author	McDonagh, AM https://orcid.org/0000-0002-9502-1175	en_US
dc.contributor.author	Cortie, MB https://orcid.org/0000-0003-3202-6398	en_US
dc.date.issued	2007-09-20	en_US
dc.identifier.citation	Journal of Physical Chemistry C, 2007, 111 (37), pp. 13886 - 13891	en_US
dc.identifier.issn	1932-7447	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.	en_US
dc.relation.ispartof	Journal of Physical Chemistry C	en_US
dc.relation.isbasedon	10.1021/jp072494t	en_US
dc.subject.classification	Physical Chemistry	en_US
dc.title	Adsorption of amine compounds on the Au(111) surface: A density functional study	en_US
dc.type	Journal Article
utslib.citation.volume	37	en_US
utslib.citation.volume	111	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
utslib.for	10 Technology	en_US
dc.location.activity	ISI000249501800036	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	open_access
pubs.issue	37	en_US
pubs.publication-status	Published	en_US
pubs.volume	111	en_US

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.

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http://hdl.handle.net/10453/3576