Interactions of uranium atom with tetraketone complexes

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

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)243-245
ページ数3
ジャーナルChemical Physics Letters
415
4-6
DOI
出版ステータスPublished - 2005 11 11

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Interactions of uranium atom with tetraketone complexes」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル