Interactions of uranium atom with tetraketone complexes

Q. Sun, Q. Wang, Y. Shiokawa, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Using first principles theory based on density functional formulation we have studied the interactions of uranium atom with tetraketone complexes used for all-uranium redox flow battery. The geometry and electronic structures are studied in detail. We found that uranium atom interacts strongly with tetraketone complexes, the interaction energy is more than 7.0 eV, and uranium atom acts as an electron acceptor with about 0.6 electrons transferred from tetraketone complexes, while uranium atom carries the magnetic moment of 2 μB.

Original languageEnglish
Pages (from-to)243-245
Number of pages3
JournalChemical Physics Letters
Volume415
Issue number4-6
DOIs
Publication statusPublished - 2005 Nov 11

ASJC Scopus subject areas

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

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