Probing Pentacene Polymorphs by Lattice Dynamics Calculations
- 16 February 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 124 (10) , 2128-2129
- https://doi.org/10.1021/ja0166949
Abstract
We have performed a lattice dynamics calculation to compute the “inherent structures” of minimum potential energy for pentacene, starting from available X-ray data. The calculation shows that two distinct bulk crystalline phases of pentacene exist, with very subtle structural differences but clearly different phonon spectra. The method of crystal growth (from solution or vapor) is not the determining factor for obtaining either structure.Keywords
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