Vibronic interaction in a copper oxide cluster

Takashi Kato, Masakazu Kondo, Masamitsu Tachibana, Tokio Yamabe, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

The orbital vibronic interaction in a D4h copper oxide cluster Cu4O12H8, which is one of the smallest cluster models for the CuO2 sheet of copper oxide compounds, is investigated to increase our knowledge of high-Tc superconductors. Only the B1g and B2g vibrational modes can couple to the degenerate eu HOMO of Cu4O12H8. The orbital vibronic coupling constants of the B1g and B2g modes to the eu HOMO are calculated and analyzed with the hybrid UB3LYP method that can reasonably describe the antiferromagnetic interactions between neighboring copper ions. The B1g mode of 191 cm-1 and the B2g modes of 51 and 505 cm-1 give very large coupling constants. The lowest frequency B2g mode of 51 cm-1 most strongly couples to the eu HOMO. The HOMO is localized diagonally in the broken-symmetry antiferromagnetic state, and therefore it is reasonable that this diamond-shaped distortion mode significantly couples to the HOMO.

元の言語英語
ページ(範囲)31-39
ページ数9
ジャーナルChemical Physics
271
発行部数1-2
DOI
出版物ステータス出版済み - 9 1 2001

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Copper oxides
copper oxides
Diamond
Superconducting materials
Copper
interactions
Ions
orbitals
vibration mode
broken symmetry
diamonds
low frequencies
copper
ions

All Science Journal Classification (ASJC) codes

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

これを引用

Vibronic interaction in a copper oxide cluster. / Kato, Takashi; Kondo, Masakazu; Tachibana, Masamitsu; Yamabe, Tokio; Yoshizawa, Kazunari.

:: Chemical Physics, 巻 271, 番号 1-2, 01.09.2001, p. 31-39.

研究成果: ジャーナルへの寄稿記事

Kato, T, Kondo, M, Tachibana, M, Yamabe, T & Yoshizawa, K 2001, 'Vibronic interaction in a copper oxide cluster', Chemical Physics, 巻. 271, 番号 1-2, pp. 31-39. https://doi.org/10.1016/S0301-0104(01)00431-1
Kato, Takashi ; Kondo, Masakazu ; Tachibana, Masamitsu ; Yamabe, Tokio ; Yoshizawa, Kazunari. / Vibronic interaction in a copper oxide cluster. :: Chemical Physics. 2001 ; 巻 271, 番号 1-2. pp. 31-39.
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