3 years ago

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting
Egbert Zojer, Yves H. Geerts, Roland Resel, Elisabetta Venuti, Andrew O. F. Jones, Raffaele Guido Della Valle, Tommaso Salzillo, Nicola Demitri, Benedikt Schrode, Christian Ruzié, Natalia Bedoya-Martínez
A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm–1 (≪0.06 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01634

DOI: 10.1021/acs.jpclett.7b01634

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