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Temperature evolution of pentacene crystal structure and phonon dynamics

Published online by Cambridge University Press:  01 February 2011

Matteo Masino ,
Alberto Girlando ,
Raffaele G. Della Valle ,
Elisabetta Venuti ,
Luca Farina  and
Aldo Brillante
Matteo Masino
Affiliation:
Dipartimento di Chimica G.I.A.F., Università di Parma, and INSTM-UdR Parma, Parco Area delle Scienze, I-43100, Parma, Italy
Alberto Girlando
Affiliation:
Dipartimento di Chimica G.I.A.F., Università di Parma, and INSTM-UdR Parma, Parco Area delle Scienze, I-43100, Parma, Italy
Raffaele G. Della Valle
Affiliation:
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, and INSTM-UdR Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
Elisabetta Venuti
Affiliation:
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, and INSTM-UdR Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
Luca Farina
Affiliation:
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, and INSTM-UdR Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
Aldo Brillante
Affiliation:
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, and INSTM-UdR Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
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Abstract

We investigate the relationships among all currently known X-ray structures of crystalline pentacene by calculating their “inherent” structures of minimum potential energy. We are thus able to show that two distinct bulk crystalline phases of pentacene exist, with very subtle but clear di.erences. We then assess the effects of temperature on the crystal structures, by including both inter- molecular and low-frequency intra-molecular phonons in the framework of quasi harmonic lattice dynamics methods. In this way we properly reproduce the experimental thermal expansion, and obtain a reliable description of the phonon dynamics and of its temperature dependence. The calculated phonon frequencies compare well with the experimental Raman spectrum.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 725: Symposium P – Organic and Polymeric Materials and Devices-Optical, Electrical, and Optoelectronic Properties , 2002 , P10.4
Copyright
Copyright © Materials Research Society 2002

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