Charge-Induced Structural Changes in a Single Molecule Investigated by Atomic Force Microscopy

Philipp Scheuerer; Laerte L. Patera; Felix Simbürger; Fabian Queck; Ingmar Swart; Bruno Schuler; Leo Gross; Nikolaj Moll; Jascha Repp

doi:10.1103/PhysRevLett.123.066001

Charge-Induced Structural Changes in a Single Molecule Investigated by Atomic Force Microscopy

Philipp Scheuerer, Laerte L. Patera, Felix Simbürger, Fabian Queck, Ingmar Swart, Bruno Schuler, Leo Gross, Nikolaj Moll, Jascha Repp

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Abstract

Intramolecular structural relaxations occurring upon electron transfer are crucial in determining the rate of redox reactions. Here, we demonstrate that subangstrom structural changes occurring upon single-electron charging can be quantified by means of atomically resolved atomic force microscopy (AFM) for the case of single copper(II)phthalocyanine (CuPc) molecules deposited on an ultrathin NaCl film. Imaging the molecule in distinct charge states (neutral and anionic) reveals characteristic differences in the AFM contrast. In comparison to density functional theory simulations these changes in contrast can be directly related to relaxations of the molecule's geometric structure upon charging. The dominant contribution arises from a nonhomogeneous vertical relaxation of the molecule, caused by a change in the electrostatic interaction with the surface.

Original language	English
Journal	Physical Review Letters
Volume	123
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevLett.123.066001
Publication status	Published - 7 Aug 2019

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title = "Charge-Induced Structural Changes in a Single Molecule Investigated by Atomic Force Microscopy",

abstract = "Intramolecular structural relaxations occurring upon electron transfer are crucial in determining the rate of redox reactions. Here, we demonstrate that subangstrom structural changes occurring upon single-electron charging can be quantified by means of atomically resolved atomic force microscopy (AFM) for the case of single copper(II)phthalocyanine (CuPc) molecules deposited on an ultrathin NaCl film. Imaging the molecule in distinct charge states (neutral and anionic) reveals characteristic differences in the AFM contrast. In comparison to density functional theory simulations these changes in contrast can be directly related to relaxations of the molecule's geometric structure upon charging. The dominant contribution arises from a nonhomogeneous vertical relaxation of the molecule, caused by a change in the electrostatic interaction with the surface.",

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AU - Scheuerer, Philipp

AU - Patera, Laerte L.

AU - Simbürger, Felix

AU - Queck, Fabian

AU - Swart, Ingmar

AU - Schuler, Bruno

AU - Gross, Leo

AU - Moll, Nikolaj

AU - Repp, Jascha

PY - 2019/8/7

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N2 - Intramolecular structural relaxations occurring upon electron transfer are crucial in determining the rate of redox reactions. Here, we demonstrate that subangstrom structural changes occurring upon single-electron charging can be quantified by means of atomically resolved atomic force microscopy (AFM) for the case of single copper(II)phthalocyanine (CuPc) molecules deposited on an ultrathin NaCl film. Imaging the molecule in distinct charge states (neutral and anionic) reveals characteristic differences in the AFM contrast. In comparison to density functional theory simulations these changes in contrast can be directly related to relaxations of the molecule's geometric structure upon charging. The dominant contribution arises from a nonhomogeneous vertical relaxation of the molecule, caused by a change in the electrostatic interaction with the surface.

AB - Intramolecular structural relaxations occurring upon electron transfer are crucial in determining the rate of redox reactions. Here, we demonstrate that subangstrom structural changes occurring upon single-electron charging can be quantified by means of atomically resolved atomic force microscopy (AFM) for the case of single copper(II)phthalocyanine (CuPc) molecules deposited on an ultrathin NaCl film. Imaging the molecule in distinct charge states (neutral and anionic) reveals characteristic differences in the AFM contrast. In comparison to density functional theory simulations these changes in contrast can be directly related to relaxations of the molecule's geometric structure upon charging. The dominant contribution arises from a nonhomogeneous vertical relaxation of the molecule, caused by a change in the electrostatic interaction with the surface.

U2 - 10.1103/PhysRevLett.123.066001

DO - 10.1103/PhysRevLett.123.066001

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SN - 0031-9007

VL - 123

JO - Physical Review Letters

JF - Physical Review Letters

IS - 6

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Charge-Induced Structural Changes in a Single Molecule Investigated by Atomic Force Microscopy

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