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Visualizing the orientational dependence of an intermolecular potential

Sweetman, Adam; Rashid, Mohammad Abdur; Jarvis, Samuel Paul; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip


Adam Sweetman

Mohammad Abdur Rashid

Samuel Paul Jarvis

Janette L. Dunn

Philipp Rahe

Philip Moriarty


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 (Cā‚†ā‚€) 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.

Journal Article Type Article
Publication Date Feb 16, 2016
Journal Nature Communications
Electronic ISSN 2041-1723
Publisher Nature Publishing Group
Peer Reviewed Peer Reviewed
Volume 7
Publisher URL
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