We discuss the Jahn-Teller effect and possible superconductivity in negatively charged annulene, (CH)18, which is an interesting molecular system with a highly symmetric D6h geometry in the neutral state. Electron-phonon coupling constants in model one-dimensional crystals of (CH)18-, (CH)183-, (CD)18-, and (CD)183- 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 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)183- can exhibit superconductivity at finite temperature are considered.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry