Journal of Chemical Physics, Vol.109, No.19, 8514-8520, 1998
Electron-phonon coupling in the one-dimensional crystals of negatively charged [18]annulene
We discuss the Jahn-Teller effect and possible superconductivity in negatively charged [18]annulene, (CH)(18) which is an interesting molecular system with a highly symmetric D-6h geometry in the neutral state. Electron-phonon coupling constants in model one-dimensional crystals of (CH)(18)(-), (CH)(18)(3-), (CD)(18)(-), and (CD)(18)(3-), are calculated and analyzed using the B3LYP density functional method of Becke and Lee, Yang, and Parr. The lowest two frequency modes (116 cm(-1) and 405 cm(-1)) causing distortions of the C-C framework of [18]annulene and the highest frequency mode (3201 cm(-1)) of C-H stretching appear to give significant electron-phonon coupling constants. The computed coupling constants of the monoanion are larger than those of the trianion. Possible preconditions under which idealized one-dimensional crystals of (CH)18 and (CH)(18)(3-) can exhibit superconductivity at finite temperature are considered.
Keywords:ORGANIC CONDUCTORS, RING CURRENTS, DOPED C-60;SUPERCONDUCTIVITY, FULLERENES, ANNULENES, ENERGIES, MNDOC;MODEL, SPECTROSCOPY