A combined inelastic neutron scattering and simulation study of the 3 He@C 60 endofullerene.

Mohamed Aouane Jeff Armstrong Mark C WalkeyGabriela HoffmanGeorge R BacanuRichard J Whitby Malcolm Harris LevittStéphane Rols

Published in: Physical chemistry chemical physics : PCCP (2023)

The 3 He@C 60 endofullerene consists of a single 3 He atom entrapped inside a C 60 fullerene cage. The confining potential, arising from the non-covalent interaction between the enclosed He atom and the C atoms of the cage, is investigated by inelastic neutron scattering. These measurements allow us to obtain information in both energy ( ω ) and momentum ( Q ) transfers in the form of the dynamical structure factor S ( Q , ω ). Simulations of the S ( Q , ω ) maps are performed for a spherical anharmonic oscillator model. Good agreement between the experimental and simulated data sets is achieved.

Keyphrases

molecular dynamics
density functional theory
monte carlo
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