Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule
Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule
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
144302
Bacanu, George Razvan
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Jafari, Tanzeeha
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Aouane, Mohamed
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Rantaharju, Jyrki
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Walkey, Mark
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Hoffman, Gabriela
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Shugai, Anna
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Nagel, Urmas
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Jiménez-ruiz, Monica
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Horsewill, Anthony J.
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Rols, Stéphane
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Rõõm, Toomas
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Whitby, Richard J.
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Levitt, Malcolm H.
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14 October 2021
Bacanu, George Razvan
6ac562d2-cba9-4b2c-8749-83d2573f5821
Jafari, Tanzeeha
61ee9e84-ddd1-44fe-9f81-278019d45119
Aouane, Mohamed
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Rantaharju, Jyrki
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Walkey, Mark
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Hoffman, Gabriela
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Shugai, Anna
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Nagel, Urmas
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Jiménez-ruiz, Monica
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Horsewill, Anthony J.
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Rols, Stéphane
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Rõõm, Toomas
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Whitby, Richard J.
45632236-ab00-4ad0-a02d-6209043e818b
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
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. and Levitt, Malcolm H.
(2021)
Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule.
The Journal of Chemical Physics, 155 (14), , [144302].
(doi:10.1063/5.0066817).
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
Text
Experimental Determination of the Interaction Potential between an Atom and an Interior Molecular Surface
- Accepted Manuscript
Text
5.0066817 (1)
- Version of Record
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Accepted/In Press date: 17 September 2021
Published date: 14 October 2021
Identifiers
Local EPrints ID: 453081
URI: http://eprints.soton.ac.uk/id/eprint/453081
ISSN: 0021-9606
PURE UUID: 2c5045d1-be8b-4e5e-a8cf-9ffd1db0dc0b
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Date deposited: 07 Jan 2022 17:52
Last modified: 17 Mar 2024 04:06
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Author:
George Razvan Bacanu
Author:
Tanzeeha Jafari
Author:
Mohamed Aouane
Author:
Mark Walkey
Author:
Gabriela Hoffman
Author:
Anna Shugai
Author:
Urmas Nagel
Author:
Monica Jiménez-ruiz
Author:
Anthony J. Horsewill
Author:
Stéphane Rols
Author:
Toomas Rõõm
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