Comparison of the atomic level structure of the plastic crystalline and the liquid phases of CBr2Cl2: neutron diffraction and Reverse Monte Carlo modeling

Szilvia Pothoczki; László Temleitner; Luis Carlos Pardo; Gabriel Julio Cuello; Muriel Rovira-Esteva; Josep Lluis Tamarit

doi:10.1088/0953-8984/25/45/454216

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arXiv · 1305.6732

Comparison of the atomic level structure of the plastic crystalline and the liquid phases of CBr2Cl2: neutron diffraction and Reverse Monte Carlo modeling

Szilvia Pothoczki·László Temleitner·Luis Carlos Pardo·Gabriel Julio Cuello·Muriel Rovira-Esteva·Josep Lluis Tamarit

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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). Results reveal that the relative orientation of neighbouring molecules largely depends on the steric effect. The small dipole moment has not as strong influence as the steric effect on the short range order. Our observations fit well with earlier findings presented for the series CBrnCl4-n (n=0, 1, 2, 4).

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Szilvia Pothoczki, László Temleitner, Luis Carlos Pardo, Gabriel Julio Cuello, Muriel Rovira-Esteva, Josep Lluis Tamarit. 2013-05-29. Comparison of the atomic level structure of the plastic crystalline and the liquid phases of CBr2Cl2: neutron diffraction and Reverse Monte Carlo modeling. https://doi.org/10.1088/0953-8984%2F25%2F45%2F454216

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