The origin of diffuse scattering in crystalline carbon tetraiodide

Abstract

Total scattering neutron powder diffraction measurements were performed on the tetragonal phase (a=6.4202(5) Å, c=9.5762(12) Å) of $C{I}_4$. The experiments were followed by Reverse Monte Carlo (for POWder diffraction (RMCPOW)) modeling. Detailed analyses of the resulting particle configurations revealed that the observed diffuse scattering originates from the libration of the molecules. By examining the partial radial distribution functions a distinct carbon-iodine peak at 4.5 Å is found, which appears as a consequence of corner-to-face mutual alignment of two molecules. The occurrence of edge-to-edge alignments is also significant within the first carbon-carbon coordination shell.

14 pages, 5 figures, submitted to Journal of Physics: Condensed Matter

References in corpus (3)

• Local order and orientational correlations in liquid and crystalline phases of carbon tetrabromide from neutron powder diffraction measurements
• The Plastic and Liquid Phases of CCl${}_3$Br Studied by Molecular Dynamics Simulations
• Comparison of the atomic level structure of the plastic crystalline and the liquid phases of CBr2Cl2: neutron diffraction and Reverse Monte Carlo modeling