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

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)24896-24901
Number of pages6
JournalJournal of Physical Chemistry C
Volume116
Issue number47
DOIs
Publication statusPublished - Nov 29 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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