Publication: Coating of C60 by para- H2 and ortho- D2: revisiting the solvation shell-CMMSE
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KU-Authors
KU Authors
Co-Authors
Calvo, Florent
Advisor
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Language
English
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Journal Title
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Volume Title
Abstract
The solvation of Buckminsterfullerene C60
by para-hydrogen and ortho-deuterium clusters has been modeled using a dedicated potential and path-integral molecular dynamics simulations at low temperature (2 K). The solvation shell obtained from the distribution of radial distances is found to be complete near 50 molecules, in agreement with recent mass spectrometry measurements. Deuteration increases the shell size by one, indicating a denser shell owing to less prominent vibrational delocalization for this heavier isotope.
Description
Source:
Journal of Mathematical Chemistry
Publisher:
Keywords:
Subject
Chemistry, mathematics