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Thermally and Vibrationally Induced Tautomerization of Single Porphycene Molecules on a Cu(110) Surface

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Kumagai,  Takashi
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Grill,  Leonhard
Physical Chemistry, Fritz Haber Institute, Max Planck Society;
Department of Physical Chemistry, University of Graz;

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PhysRevLett.111.246101.pdf
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Citation

Kumagai, T., Hanke, F., Gawinkowski, S., Sharp, J., Kotsis, K., Waluk, J., et al. (2013). Thermally and Vibrationally Induced Tautomerization of Single Porphycene Molecules on a Cu(110) Surface. Physical Review Letters, 111(24): 246101. doi:10.1103/PhysRevLett.111.246101.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-9D92-1
Abstract
We report the direct observation of intramolecular hydrogen atom transfer reactions (tautomerization) within a single porphycene molecule on a Cu(110) surface by scanning tunneling microscopy. It is found that the tautomerization can be induced via inelastic electron tunneling at 5 K. By measuring the bias-dependent tautomerization rate of isotope-substituted molecules, we can assign the scanning tunneling microscopy-induced tautomerization to the excitation of specific molecular vibrations. Furthermore, these vibrations appear as characteristic features in the dI/dV spectra measured over individual molecules. The vibrational modes that are associated with the tautomerization are identified by density functional theory calculations. At higher temperatures above ∼75  K, tautomerization is induced thermally and an activation barrier of about 168 meV is determined from an Arrhenius plot.