Atomic-resolution kinked structure of an alkylporphyrin on highly ordered pyrolytic graphite

Chin, Y; Panduwinata, D; Sintic, M; Sum, TJ; Hush, NS; Crossley, MJ; Reimers, JR

Atomic-resolution kinked structure of an alkylporphyrin on highly ordered pyrolytic graphite

Chin, Y Panduwinata, D Sintic, M Sum, TJ Hush, NS Crossley, MJ Reimers, JR

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry Letters, 2011, 2 (2), pp. 62 - 66
Issue Date:: 2011-01-20

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Field	Value	Language
dc.contributor.author	Chin, Y	en_US
dc.contributor.author	Panduwinata, D	en_US
dc.contributor.author	Sintic, M	en_US
dc.contributor.author	Sum, TJ	en_US
dc.contributor.author	Hush, NS	en_US
dc.contributor.author	Crossley, MJ	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.date.issued	2011-01-20	en_US
dc.identifier.citation	Journal of Physical Chemistry Letters, 2011, 2 (2), pp. 62 - 66	en_US
dc.identifier.uri	http://hdl.handle.net/10453/28182
dc.description.abstract	The atomic structure of the chains of an alkyl porphyrin (5,10,15,20-tetranonadecylporphyrin) self-assembled monolayer (SAM) at the solid/liquid interface of highly ordered pyrolytic graphite (HOPG) and 1-phenyloctane is resolved using calibrated scanning tunneling microscopy (STM), density functional theory (DFT) image simulations, and ONIOM-based geometry optimizations. While atomic structures are often readily determined for porphyrin SAMs, the determination of the structure of alkyl-chain connections has not previously been possible. A graphical calibration procedure is introduced, allowing accurate observation of SAM lattice parameters, and, of the many possible atomic structures modeled, only the lowest-energy structure obtained was found to predict the observed lattice parameters and image topography. Hydrogen atoms are shown to provide the conduit for the tunneling current through the alkyl chains. © 2010 American Chemical Society.	en_US
dc.relation.ispartof	Journal of Physical Chemistry Letters	en_US
dc.relation.isbasedon	10.1021/jz101529t	en_US
dc.title	Atomic-resolution kinked structure of an alkylporphyrin on highly ordered pyrolytic graphite	en_US
dc.type	Journal Article
utslib.citation.volume	2	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
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
utslib.copyright.status	closed_access
pubs.issue	2	en_US
pubs.publication-status	Published	en_US
pubs.volume	2	en_US

Abstract:

The atomic structure of the chains of an alkyl porphyrin (5,10,15,20-tetranonadecylporphyrin) self-assembled monolayer (SAM) at the solid/liquid interface of highly ordered pyrolytic graphite (HOPG) and 1-phenyloctane is resolved using calibrated scanning tunneling microscopy (STM), density functional theory (DFT) image simulations, and ONIOM-based geometry optimizations. While atomic structures are often readily determined for porphyrin SAMs, the determination of the structure of alkyl-chain connections has not previously been possible. A graphical calibration procedure is introduced, allowing accurate observation of SAM lattice parameters, and, of the many possible atomic structures modeled, only the lowest-energy structure obtained was found to predict the observed lattice parameters and image topography. Hydrogen atoms are shown to provide the conduit for the tunneling current through the alkyl chains. © 2010 American Chemical Society.

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http://hdl.handle.net/10453/28182