Publication
Title
Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane $C_{60}\centerdot C_{8}H_{8}$
Author
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.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 2010
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
82:19(2010), p. 195413,1-195413,10
Article Reference
195413
ISI
000283923500004
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address