Publication: Coating of C60 by para- H2 and ortho- D2: revisiting the solvation shell-CMMSE
Loading...
Program
KU-Authors
Organization Authors
Co-Authors
Calvo, Florent
Date
Language
Type
Embargo Status
N/A
Journal Title
Journal ISSN
Volume Title
Alternative 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.
Source
Publisher
Subject
Citation
item.page.haspartof
Source
Journal of Mathematical Chemistry
item.page.ispartofseries
item.page.edition
DOI
10.1007/s10910-016-0679-7
item.page.datauri
item.page.link
Rights
N/A
Copyrights Note
Rights and licensing
N/A