Title
Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane <tex>$C_{60}\centerdot C_{8}H_{8}$</tex>
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
82(2010) :19 , p. 195413,1-195413,10
ISSN
1098-0121
Article Reference
195413
ISI
000283923500004
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The dynamics of fullerene-cubane (C60⋅C8H8) cocrystal is studied combining experimental [x-ray diffuse scattering, quasielastic and inelastic neutron scattering (INS)] and simulation (molecular dynamics) investigations. Neutron scattering gives direct evidence of the free rotation of fullerenes and of the libration of cubanes in the high-temperature phase, validating the rotor-stator description of this molecular system. X-ray diffuse scattering shows that orientational disorder survives the order/disorder transition in the low-temperature phase, although the loss of fullerene isotropic rotational diffusion is featured by the appearance of a 2.2 meV mode in the INS spectra. The coupling between INS and simulations allows identifying a degeneracy lift of the cubane librations in the low temperature phase, which is used as a tool for probing the environment of cubane in this phase and for getting further insights into the phase transition mechanism.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/1043dd/a4314083.pdf
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