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Title
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Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2010
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.82.195413
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Volume/pages
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82
:19
(2010)
, p. 195413,1-195413,10
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Article Reference
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195413
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ISI
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000283923500004
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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