[14p-P07-1~61] 1 Interdisciplinary Physics and Related Areas of Science and Technology (Poster)

[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.