### 抄録

We address the intramolecular vibronic interactions in the C_{36} tri- and tetra-anions to understand the Jahn-Teller effects and possible superconductivity in "electron-doped" C_{36} solids. We use the B3LYP hybrid Hartree-Fock/density-functional-theory method for our theoretical analyses. Neither the highest occupied molecular orbital (HOMO) nor the lowest unoccupied molecular orbital (LUMO) of the C_{36} molecule with D_{6h} symmetry are degenerate, but the next LUMO is twofold degenerate. One can therefore expect Jahn-Teller distortions and interesting electronic properties in the C_{36} anions. Computed vibronic and electron-phonon coupling constants of the tetra-anion are about twice as large as those of the tri-anion. The second lowest Jahn-Teller active E_{2g} mode of 561 cm^{-1} is predicted to have the largest coupling constants in both anions. We calculate superconducting transition temperature T_{c} from McMillan's formula using the coupling constants as well as electronic densities of states at the Fermi level and Coulomb pseudopotentials as parameters.

元の言語 | 英語 |
---|---|

ページ（範囲） | 10088-10092 |

ページ数 | 5 |

ジャーナル | Journal of Chemical Physics |

巻 | 111 |

発行部数 | 22 |

DOI | |

出版物ステータス | 出版済み - 12 8 1999 |

外部発表 | Yes |

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### All Science Journal Classification (ASJC) codes

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

### これを引用

_{36}tri- and tetra-anions.

*Journal of Chemical Physics*,

*111*(22), 10088-10092. https://doi.org/10.1063/1.480359

**Vibronic interactions in the C _{36} tri- and tetra-anions.** / Yoshizawa, Kazunari; Tachibana, Masamitsu; Yamabe, Tokio.

研究成果: ジャーナルへの寄稿 › 記事

_{36}tri- and tetra-anions',

*Journal of Chemical Physics*, 巻. 111, 番号 22, pp. 10088-10092. https://doi.org/10.1063/1.480359

_{36}tri- and tetra-anions. Journal of Chemical Physics. 1999 12 8;111(22):10088-10092. https://doi.org/10.1063/1.480359

}

TY - JOUR

T1 - Vibronic interactions in the C36 tri- and tetra-anions

AU - Yoshizawa, Kazunari

AU - Tachibana, Masamitsu

AU - Yamabe, Tokio

PY - 1999/12/8

Y1 - 1999/12/8

N2 - We address the intramolecular vibronic interactions in the C36 tri- and tetra-anions to understand the Jahn-Teller effects and possible superconductivity in "electron-doped" C36 solids. We use the B3LYP hybrid Hartree-Fock/density-functional-theory method for our theoretical analyses. Neither the highest occupied molecular orbital (HOMO) nor the lowest unoccupied molecular orbital (LUMO) of the C36 molecule with D6h symmetry are degenerate, but the next LUMO is twofold degenerate. One can therefore expect Jahn-Teller distortions and interesting electronic properties in the C36 anions. Computed vibronic and electron-phonon coupling constants of the tetra-anion are about twice as large as those of the tri-anion. The second lowest Jahn-Teller active E2g mode of 561 cm-1 is predicted to have the largest coupling constants in both anions. We calculate superconducting transition temperature Tc from McMillan's formula using the coupling constants as well as electronic densities of states at the Fermi level and Coulomb pseudopotentials as parameters.

AB - We address the intramolecular vibronic interactions in the C36 tri- and tetra-anions to understand the Jahn-Teller effects and possible superconductivity in "electron-doped" C36 solids. We use the B3LYP hybrid Hartree-Fock/density-functional-theory method for our theoretical analyses. Neither the highest occupied molecular orbital (HOMO) nor the lowest unoccupied molecular orbital (LUMO) of the C36 molecule with D6h symmetry are degenerate, but the next LUMO is twofold degenerate. One can therefore expect Jahn-Teller distortions and interesting electronic properties in the C36 anions. Computed vibronic and electron-phonon coupling constants of the tetra-anion are about twice as large as those of the tri-anion. The second lowest Jahn-Teller active E2g mode of 561 cm-1 is predicted to have the largest coupling constants in both anions. We calculate superconducting transition temperature Tc from McMillan's formula using the coupling constants as well as electronic densities of states at the Fermi level and Coulomb pseudopotentials as parameters.

UR - http://www.scopus.com/inward/record.url?scp=0000172903&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000172903&partnerID=8YFLogxK

U2 - 10.1063/1.480359

DO - 10.1063/1.480359

M3 - Article

AN - SCOPUS:0000172903

VL - 111

SP - 10088

EP - 10092

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 22

ER -