title: Comparison of the atomic level structure of the plastic crystalline and liquid phases of CBr2Cl2: neutron diffraction and reverse Monte Carlo modelling.
abstract: Neutron diffraction results obtained for plastic crystalline dichlorodibromomethane (CBr2Cl2) have been modelled by means of the reverse Monte Carlo method. Comparison with its liquid phase is provided at several levels of the atomic structure (total scattering structure factors, partial radial distribution functions, orientational and dipole-dipole correlations). The results reveal that the relative orientation of neighbouring molecules largely depends on the steric effect. The small dipole moment does not have as strong an influence as the steric effect on the short-range order. Our observations fit well with earlier findings presented for the series CBr(n)Cl(4-n) (n = 0, 1, 2, 4).
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest, Hungary.
authors.forename: Szilvia
authors.initials: S
authors.lastname: Pothoczki
authors.forename: László
authors.initials: L
authors.lastname: Temleitner
authors.forename: Luis Carlos
authors.initials: LC
authors.lastname: Pardo
authors.forename: Gabriel Julio
authors.initials: GJ
authors.lastname: Cuello
authors.forename: Muriel
authors.initials: M
authors.lastname: Rovira-Esteva
authors.forename: Josep Lluis
authors.initials: JL
authors.lastname: Tamarit