TY - JOUR
T1 - Jahn-Teller effect and possible superconductivity in [18]annulene
AU - Kato, Takashi
AU - Yoshizawa, Kazunari
AU - Yamabe, Tokio
N1 - Funding Information:
Acknowledgments This work is supported by a Grant-in-Aid for Scientific Research on Priority Area ‘Carbon Alloys” from the Ministry of Education, Science and Culture of Japan and by “Research for the Future” Program from the Japan Society for the Promotion of Science (JSPSRFTF96P00206). T.K. is grateful to the Research Fellowships of the JSPS for Young Scientists. Computational time was provided by the Data Processing Center and Supercomputor Laboratory (Institute for Chemical Research) of Kyoto University.
PY - 1999/5
Y1 - 1999/5
N2 - We discuss the Jahn-Teller effect and possible superconductivity in negatively charged [18]annulene, (CH)18, which has a highly symmetric D6h geometry in the neutral state. Electron-phonon coupling constants in model one-dimensional crystals of (CH)18- and (CH)183- are calculated and analyzed using the density functional B3LYP method. 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. 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 has a highly symmetric D6h geometry in the neutral state. Electron-phonon coupling constants in model one-dimensional crystals of (CH)18- and (CH)183- are calculated and analyzed using the density functional B3LYP method. 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. 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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U2 - 10.1016/S0379-6779(98)01120-5
DO - 10.1016/S0379-6779(98)01120-5
M3 - Conference article
AN - SCOPUS:0032590816
SN - 0379-6779
VL - 101
SP - 583
EP - 584
JO - Synthetic Metals
JF - Synthetic Metals
IS - 1
T2 - Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98)
Y2 - 12 July 1998 through 18 July 1998
ER -