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