Probing pentacene polymorphs by lattice dynamics calculations.
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.
Venuti
Elisabetta
E
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy.
Della Valle
Raffaele Guido
RG
Brillante
Aldo
A
Masino
Matteo
M
Girlando
Alberto
A