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

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 dist...

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Bibliographic Details
Published in:arXiv.org 2013-05
Main Authors: Pothoczki, Szilvia, Temleitner, László, Pardo, Luis Carlos, Cuello, Gabriel Julio, Rovira-Esteva, Muriel, Josep Lluis Tamarit
Format: Article
Language:English
Subjects:
Atomic structure
Computer simulation
Crystal structure
Crystallinity
Diffraction
Dipole moments
Distribution functions
Liquid phases
Monte Carlo simulation
Neutron diffraction
Neutrons
Radial distribution
Short range order
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Summary: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).
ISSN:2331-8422
DOI:10.48550/arxiv.1305.6732