Presentation Information

[14p-P07-42]Theoretical investigation on the electronic and geometric structures of tribromotrioxotriangulene magnetic crystals for organic batteries by ab-initio calculations.

〇(B)Yukichika Kitano1, Kohei Tada1, Takashi Kawakami1, Ryohei Kishi1, Yasutaka Kitagawa1 (1.Osaka Univ.)

Keywords:

Li-ion battery,Organic magnetism

Trioxotriangulene with bromide substitutions (Br3-TOT) is a candidate of cathode material in Li-ion battery systems because it has a high cycle performance on Li+-insertion/extraction. However, the electronic and geometric structures during the redox reaction are still unclear. We then performed approximate spin-projected density functional theory calculations with a plane-wave basis and investigated them.

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