Coating of C60 by para- H2 and ortho- D2: revisiting the solvation shell-CMMSE

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.