Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule

Bacanu, George Razvan; Jafari, Tanzeeha; Aouane, Mohamed; Rantaharju, Jyrki; Walkey, Mark; Hoffman, Gabriela; Shugai, Anna; Nagel, Urmas; Jiménez-Ruiz, Monica; Horsewill, Anthony J.; Rols, Stéphane; Rõõm, Toomas; Whitby, Richard J.; Levitt, Malcolm H.

Abstract

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Nonbonded interactions between neutral atoms or molecules are dominated by repulsive forces at a short range and attractive dispersion forces at a medium range. Experimental data on the detailed interaction potentials for nonbonded interatomic and intermolecular forces are scarce. Here, we use terahertz spectroscopy and inelastic neutron scattering to determine the potential energy function for the nonbonded interaction between single He atoms and encapsulating C60 fullerene cages in the helium endofullerenes 3He@C60 and 4He@C60, synthesized by molecular surgery techniques. The experimentally derived potential is compared to estimates from quantum chemistry calculations and from sums of empirical two-body potentials.

Citation

Bacanu, G. R., Jafari, T., Aouane, M., Rantaharju, J., Walkey, M., Hoffman, G., Shugai, A., Nagel, U., Jiménez-Ruiz, M., Horsewill, A. J., Rols, S., Rõõm, T., Whitby, R. J., & Levitt, M. H. (2021). Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule. Journal of Chemical Physics, 155(14), Article 144302. https://doi.org/10.1063/5.0066817

• Journal Article Type: Article
• Acceptance Date: Sep 17, 2021
• Online Publication Date: Oct 11, 2021
• Publication Date: Oct 11, 2021
• Deposit Date: Dec 20, 2021
• Publicly Available Date: Dec 20, 2021
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 155
• Issue: 14
• Article Number: 144302
• DOI: https://doi.org/10.1063/5.0066817
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/7052304
• Publisher URL: https://aip.scitation.org/doi/10.1063/5.0066817