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Comparison of the atomic level structure of the plastic crystalline and liquid phases of CBr2Cl2: Neutron diffraction and reverse Monte Carlo modelling

Author
Pothoczki, S.; Temleitner, L.; Pardo, L.; Cuello, G.; Rovira, M.; Tamarit, J. Ll.
Type of activity
Journal article
Journal
Journal of physics: condensed matter
Date of publication
2013-10-18
Volume
25
Number
45
First page
454216
Last page
454223
DOI
10.1088/0953-8984/25/45/454216
URL
http://iopscience.iop.org/0953-8984/25/45/454216/ Open in new window
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 mom...
Keywords
Atomic level structure, Dipole-dipole correlation, Partial radial distribution functions, Plastic crystalline, Relative orientation, Reverse Monte Carlo method, Reverse Monte Carlo modelling, Short range ordering
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials

Participants