ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 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 [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)183− can exhibit superconductivity at finite temperature are considered. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.477516
