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

MPS-Authors
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Liu,  Shuyi
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Baugh,  Delroy A.
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Zhao,  Xunhua
Theory, Fritz Haber Institute, Max Planck Society;

Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;
Laboratory of Modelling and Development of New Materials, NUST MISIS;

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

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-252A-7
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).