AI Article Synopsis
- Conducted lattice dynamics calculations to find the minimum potential energy structures of pentacene using X-ray data.
- Discovered two unique crystalline phases of pentacene with slight structural variations but distinct phonon spectra.
- The method of crystal growth (solution vs. vapor) does not influence which structure is obtained.
Article 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.
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| http://dx.doi.org/10.1021/ja0166949 | DOI Listing |
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