Atomic-Resolution Kinked Structure Of An Alkylporphyrin On Highly Ordered Pyrolytic Graphite

Amer Chemical Soc
Publication Type:
Journal Article
Journal of Physical Chemistry Letters, 2011, 2 (2), pp. 62 - 66
Issue Date:
Full metadata record
Files in This Item:
Filename Description Size
2013005057OK.pdf3.87 MB
Adobe PDF
The atomic structures 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 prophyrin 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 structure 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.
Please use this identifier to cite or link to this item: