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Visualizing the orientational dependence of an intermolecular potential

Research output: Contribution to journalJournal articlepeer-review

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  • Adam Sweetman
  • Mohammad A. Rashid
  • Samuel P. Jarvis
  • Janette L. Dunn
  • Philipp Rahe
  • Philip Moriarty
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Article number10621
<mark>Journal publication date</mark>16/02/2016
<mark>Journal</mark>Nature Communications
Volume7
Number of pages7
Publication StatusPublished
<mark>Original language</mark>English

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 (C-60) 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.