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.
| Original language | English |
|---|---|
| Pages (from-to) | 8514-8520 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 109 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - Dec 1 1998 |
| Externally published | Yes |
Fingerprint
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Electron-phonon coupling in the one-dimensional crystals of negatively charged [18]annulene. / Yoshizawa, Kazunari; Kato, Takashi; Yamabe, Tokio.
In: Journal of Chemical Physics, Vol. 109, No. 19, 01.12.1998, p. 8514-8520.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electron-phonon coupling in the one-dimensional crystals of negatively charged [18]annulene
AU - Yoshizawa, Kazunari
AU - Kato, Takashi
AU - Yamabe, Tokio
PY - 1998/12/1
Y1 - 1998/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0001111808&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001111808&partnerID=8YFLogxK
U2 - 10.1063/1.477516
DO - 10.1063/1.477516
M3 - Article
AN - SCOPUS:0001111808
VL - 109
SP - 8514
EP - 8520
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 19
ER -