Neutron diffuse scattering in deuterated para-terphenyl, C18D14

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Institute of Physics
Neutron diffuse scattering is used to explore the short-range order (SRO) in deuterated para-terphenyl, C18D14. The crystal shows SRO because the central of the three phenyl groups of each molecule can twist positively or negatively and these twists are correlated over the local scale. The presence of incipient Bragg peaks at (1/2 1/2 0) at 200 K shows that these flips are negatively correlated along the a direction (nearest neighbour correlation coefficient of similar to-0.3) and b direction (nearest neighbour correlation coefficient of similar to-0.87) and appear essentially uncorrelated along c. Diffuse peak anisotropy indicates that the range of the correlations along b is found to be similar to 3 times that along a. These correlations persist, although weaker, at room temperature. A Monte Carlo simulation was used to impose a correlation structure on the population of central ring twists that was deduced from Bragg scattering. By then allowing displacive relaxation of the structure, the observed diffuse scattering was well reproduced. Modelling the displacive motions of molecules showed that the positions of nearest ab-plane neighbour molecules are strongly positively correlated, particularly for motions approximately parallel to a, while the displacive correlations are weaker between molecules stacked along c. The apparent contradiction that the displacements are most strongly correlated along a while the occupancies are most strongly correlated along b is explained in terms of the connectivity of molecular interactions. © 2009, Institute of Physics
Diffuse scattering, Bragg curve, Terphenyl-para, Monte Carlo Method, Polyphenyls, Biphenyl
Goossens, D. J., Beasley, A. G., Welberry, T. R., Gutmann, M. J., & Piltz, R. O. (2009). Neutron diffuse scattering in deuterated para-terphenyl, C18D14. Journal of Physics: Condensed Matter, 21(12), 10, 124204. doi:10.1088/0953-8984/21/12/124204