Vibrational spectrum of solid picene (C_22H_14)

Abstract

Recently, Mitsuhashi et al., have observed superconductivity with transition temperature up to 18 K in potassium doped picene (C22H14), a polycyclic aromatic hydrocarbon compound [Nature 464 (2010) 76]. Theoretical analysis indicate the importance of electron-phonon coupling in the superconducting mechanisms of these systems, with different emphasis on inter- and intra-molecular vibrations, depending on the approximations used. Here we present a combined experimental and ab-initio study of the Raman and infrared spectrum of undoped solid picene, which allows us to unanbiguously assign the vibrational modes. This combined study enables the identification of the modes which couple strongly to electrons and hence can play an important role in the superconducting properties of the doped samples.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
• Electronic Correlation effects in superconducting picene from ab-initio calculations
• Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles
• Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition
• Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-initio approach
• Electronic properties of molecular solids: the peculiar case of solid Picene
• The optical phonon spectrum of SmFeAsO

Cited by in corpus (1)

• A combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C_22H_14