Orientational order and disorder in solid <tex>$C_{60}$</tex> : theory and diffraction experimentsOrientational order and disorder in solid <tex>$C_{60}$</tex> : theory and diffraction experiments
Faculty of Sciences. Physics

Condensed Matter Theory

Statistical Physics

Theoretical study of matter (TSM)

article

1995Copenhagen, 1995

Chemistry

Acta crystallographica: section A: foundations of crystallography. - Copenhagen

51(1995):3, p. 365-374

0108-7673

A1995RB59400018

E

English (eng)

University of Antwerp

Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass.

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