Structure, disorder, and phase transition in ternary crystals of anthracene, phenanthrene, and tetracyanobenzene, AxPh1-xTCNB

Lefebvre, J.; Rohleder, K.; Mierzejewski, A.; Luty, T.
February 1995
Journal of Chemical Physics;2/1/1995, Vol. 102 Issue 5, p2165
Academic Journal
The structure of ternary, charge-transfer crystals of anthracene, phenanthrene, and tetracyanobenzene, AxPh1-xTCNB, in a wide range of concentrations has been studied. We have focused on the problem of substitutional and orientational disorder of anthracene and phenanthrene molecules and its influence on the orientational instability. The crystal structure determination has been performed at room temperature and 120 K, and the refinement procedures allowed us to determine the orientational disorder for different concentrations. The phase diagram for the orientational phase transition with symmetry change, C2/m to P21/a, has been determined and a critical concentration (xc=0.74) was found. The disorder and the phase diagram has been successfully modeled by a minimization of the crystal energy using the ‘‘split molecule’’ concept and the virtual crystal approximation to mimic both orientational and substitutional disorders. The ternary crystals, their structure, disorder, and phase transitions are well understood in terms of a competition between orientational disorder of anthracene molecules and local stresses created by the substitutional disorder (with statistical orientations) of phenanthrene molecules. A possibility for an existence of molecular orientational glassy state is suggested for concentrations below the critical one. © 1995 American Institute of Physics.


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