Electron-phonon coupling in the one-dimensional crystals of negatively charged [18]annulene

Kazunari Yoshizawa, Takashi Kato, Tokio Yamabe

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12 Citations (Scopus)

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 languageEnglish
Pages (from-to)8514-8520
Number of pages7
JournalJournal of Chemical Physics
Volume109
Issue number19
DOIs
Publication statusPublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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