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  Anharmonicity in a Double Hydrogen Transfer Reaction Studied in a Single Porphycene Molecule on a Cu(110) Surface

Liu, S., Baugh, D. A., Motobayashi, K., Zhao, X., Levchenko, S. V., Gawinkowski, S., et al. (2018). Anharmonicity in a Double Hydrogen Transfer Reaction Studied in a Single Porphycene Molecule on a Cu(110) Surface. Physical Chemistry Chemical Physics. doi:10.1039/C8CP00178B.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-252A-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-2533-C
Genre: Journal Article

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2018
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 Creators:
Liu, Shuyi1, Author              
Baugh, Delroy A.1, Author              
Motobayashi, Kenta2, Author
Zhao, Xunhua3, Author              
Levchenko, Sergey V.3, 4, Author
Gawinkowski, Sylwester5, Author
Waluk, Jacek5, 6, Author
Grill, Leonhard7, Author
Persson, Mats8, Author
Kumagai, Takashi1, Author              
Affiliations:
1Physical Chemistry, Fritz Haber Institute, Max Planck Society, escidoc:634546              
2Department of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, Japan, escidoc:persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, escidoc:634547              
4Laboratory of Modelling and Development of New Materials, NUST MISIS, Leninskiy prospekt 4, Moscow 119049, Russia, escidoc:persistent22              
5Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, Warsaw 01-224, Poland, escidoc:persistent22              
6Faculty of Mathematics and Natural Sciences, College of Science, Cardinal Stefan Wyszyński University, Dewajtis 5, 01-815 Warsaw, Poland, escidoc:persistent22              
7Department of Physical Chemistry, University of Graz, Heinrichstrasse 28, 8010 Graz, Austria, escidoc:persistent22              
8Surface Science Research Centre and Department of Chemistry, University of Liverpool, Liverpool L69 3BX, UK, escidoc:persistent22              

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 Abstract: Anharmonicity plays a crucial role in hydrogen transfer reactions in hydrogen-bonding systems, which leads to a peculiar spectral line shape of the hydrogen stretching mode as well as highly complex intra/intermolecular vibrational energy relaxation. Single-molecule study with a well-defined model is necessary to elucidate a fundamental mechanism. Recent low-temperature scanning tunnelling microscopy (STM) experiment revealed that the cis ↔ cis tautomerization in a single porphycene molecule on Cu(110) at 5 K can be induced by vibrational excitation via an inelastic electron tunnelling process and the N–H(D) stretching mode couples with the tautomerization coordinate [Kumagai et al. Phys. Rev. Lett. 2013, 111, 246101]. Here we discuss a pronounced anharmonicity of the N–H stretching mode observed in the STM action spectra and the conductance spectra. The density functional theory calculations find a strong intermode coupling of the N–H stretching with an in-plane bending mode within porphycene on Cu(110).

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Language(s): eng - English
 Dates: 2018-01-092018-03-292018-03-29
 Publication Status: Published online
 Pages: 29
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C8CP00178B
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: 29 Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 1463-9076
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925272413_1