Configuration-interaction full-multiplet calculation to analyze the electronic structure of a cyano-bridged coordination polymer electrode

Yusuke Nanba, Daisuke Asakura*, Masashi Okubo, Yoshifumi Mizuno, Tetsuichi Kudo, Haoshen Zhou, Kenta Amemiya, Jinghua Guo, Kozo Okada

*この研究の対応する著者

研究成果: Article査読

22 被引用数 (Scopus)

抄録

To understand the electronic-structure changes of electrode materials during the charge/discharge processes is one of the most important fundamental aspects to improve the battery performance. Soft X-ray absorption spectroscopy (XAS) was used to study a bimetallic NiFe Prussian blue analogue electrode. XA spectra were obtained during the charge/discharge and were analyzed by the configuration-interaction full-multiplet (CIFM) calculation, in which the strong charge transfer due to the σ/π-donation and back-donation of cyanide was taken into account. The CIFM calculation revealed that the metal-to-ligand charge transfer (MLCT) played an important role in the electronic state of Ni-N bond. The Fe3+-C bond in the charged state is dominated by both the MLCT and ligand-to-metal charge transfer (LMCT), whereas only the MLCT strongly affects the Fe2+-C bond in the discharged state.

本文言語English
ページ(範囲)24896-24901
ページ数6
ジャーナルJournal of Physical Chemistry C
116
47
DOI
出版ステータスPublished - 2012 11月 29
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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