Visualizing the orientational dependence of an intermolecular potential

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

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.

Citation

Jarvis, S. P., Rashid, M. A., Sweetman, A., Rashid, M. A., Jarvis, S. P., Dunn, J. L., Rahe, P., & Moriarty, P. (2016). Visualizing the orientational dependence of an intermolecular potential. Nature Communications, 7, Article 10621. https://doi.org/10.1038/ncomms10621

• Journal Article Type: Article
• Acceptance Date: Jan 5, 2016
• Online Publication Date: Feb 16, 2016
• Publication Date: 2016-12
• Deposit Date: Oct 4, 2016
• Publicly Available Date: Oct 4, 2016
• Journal: Nature Communications
• Electronic ISSN: 2041-1723
• Publisher: Nature Publishing Group
• Peer Reviewed: Peer Reviewed
• Volume: 7
• Article Number: 10621
• DOI: https://doi.org/10.1038/ncomms10621
• Public URL: https://nottingham-repository.worktribe.com/output/776219
• Publisher URL: http://www.nature.com/articles/ncomms10621
• Related Public URLs: https://rdmc.nottingham.ac.uk/handle/internal/74
• Contract Date: Oct 4, 2016