Visualizing the orientational dependence of an intermolecular potential

Adam Sweetman (), Mohammad A. Rashid, Samuel P. Jarvis, Janette L. Dunn, Philipp Rahe and Philip Moriarty
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Adam Sweetman: School of Physics and Astronomy, University of Nottingham
Mohammad A. Rashid: School of Physics and Astronomy, University of Nottingham
Samuel P. Jarvis: School of Physics and Astronomy, University of Nottingham
Janette L. Dunn: School of Physics and Astronomy, University of Nottingham
Philipp Rahe: School of Physics and Astronomy, University of Nottingham
Philip Moriarty: School of Physics and Astronomy, University of Nottingham

Nature Communications, 2016, vol. 7, issue 1, 1-7

Abstract: Abstract Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard–Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.

Date: 2016
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DOI: 10.1038/ncomms10621

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