Abstract
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.
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Dates
Type | When |
---|---|
Created | 23 years, 1 month ago (July 26, 2002, 8:38 a.m.) |
Deposited | 1 year, 7 months ago (Feb. 5, 2024, 3:47 p.m.) |
Indexed | 1 year, 6 months ago (Feb. 11, 2024, 1:43 a.m.) |
Issued | 26 years, 9 months ago (Nov. 15, 1998) |
Published | 26 years, 9 months ago (Nov. 15, 1998) |
Published Print | 26 years, 9 months ago (Nov. 15, 1998) |
@article{Yoshizawa_1998, title={Electron–phonon coupling in the one-dimensional crystals of negatively charged [18]annulene}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477516}, DOI={10.1063/1.477516}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yoshizawa, Kazunari and Kato, Takashi and Yamabe, Tokio}, year={1998}, month=nov, pages={8514–8520} }