Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 37, Pages 10858-10862Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0611020
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We have systematically sampled the potential energy surface of crystalline tetracene to identify its local minima. These minima represent all possible stable configurations and constitute the inherent structures of the system. The crystal is described in terms of rigid molecules with Coulombic and atom-atom interactions. Hundreds of distinct minima are identified, mostly belonging to the space groups P (1) over bar (triclinic) and P2(1)/c (monoclinic), with a variety of structural arrangements. The deepest minimum corresponds to the high temperature-low pressure polymorph. This is the only polymorph with a completely described X-ray structure, which is satisfactorily described by the calculations. The next deep minimum is likely to correspond to the low temperature-high pressure polymorph, which has been experimentally identified but not yet fully described.
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