Theoretical study of ethynylbenzene adsorption on Au(111) and implications for a new class of self-assembled monolayer

Ford, MJ; Hoft, RC; McDonagh, A

Theoretical study of ethynylbenzene adsorption on Au(111) and implications for a new class of self-assembled monolayer

Ford, MJ

Hoft, RC McDonagh, A

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry B, 2005, 109 (43), pp. 20387 - 20392
Issue Date:: 2005-11-03

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Field	Value	Language
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.contributor.author	Hoft, RC	en_US
dc.contributor.author	McDonagh, A https://orcid.org/0000-0002-9502-1175	en_US
dc.date.issued	2005-11-03	en_US
dc.identifier.citation	Journal of Physical Chemistry B, 2005, 109 (43), pp. 20387 - 20392	en_US
dc.identifier.issn	1520-6106	en_US
dc.identifier.uri	http://hdl.handle.net/10453/552
dc.description.abstract	Density functional calculations of the adsorption of ethynylbenzene on the Au(111) surface show that, after cleavage of the C-H bond, the terminal carbon makes a strong covalent bond to the surface. The bond energy is shown to be about 70 kcal·mol-1 with the fcc hollow site being most stable and the molecule oriented perpendicular to the surface. Adsorption without elimination of hydrogen is also possible via a hydrogen 1,2 shift to form a vinylidene surface-bound species, or opening of the C-C triple bond and adsorption through the two carbon atoms in a flat conformation. The reaction energy for formation of the surface-bound vinylidene is estimated to be 5 kcal·mol-1 exothermic relative to the isolated ethynylbenzene and gold substrate. © 2005 American Chemical Society.	en_US
dc.relation.ispartof	Journal of Physical Chemistry B	en_US
dc.relation.isbasedon	10.1021/jp053238o	en_US
dc.title	Theoretical study of ethynylbenzene adsorption on Au(111) and implications for a new class of self-assembled monolayer	en_US
dc.type	Journal Article
utslib.citation.volume	43	en_US
utslib.citation.volume	109	en_US
utslib.for	030603 Colloid and Surface Chemistry	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	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	43	en_US
pubs.publication-status	Published	en_US
pubs.volume	109	en_US

Abstract:

Density functional calculations of the adsorption of ethynylbenzene on the Au(111) surface show that, after cleavage of the C-H bond, the terminal carbon makes a strong covalent bond to the surface. The bond energy is shown to be about 70 kcal·mol-1 with the fcc hollow site being most stable and the molecule oriented perpendicular to the surface. Adsorption without elimination of hydrogen is also possible via a hydrogen 1,2 shift to form a vinylidene surface-bound species, or opening of the C-C triple bond and adsorption through the two carbon atoms in a flat conformation. The reaction energy for formation of the surface-bound vinylidene is estimated to be 5 kcal·mol-1 exothermic relative to the isolated ethynylbenzene and gold substrate. © 2005 American Chemical Society.

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http://hdl.handle.net/10453/552