Theoretical study of H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H<sub>3</sub>(Cat-EDT-TTF)<sub>2</sub> with multi-component density functional theory

Presentation information

Poster Session

E. Energy Science and Technologies » [E-5] Hydrogen in Functional Materials II

Tue. Dec 14, 2021 4:00 PM - 6:00 PM E5-PR14 (G403-404)

4:00 PM - 6:00 PM

*Masanori Tachikawa¹ (1. Yokohama City University (Japan))

Keywords:H/D isotope effect, κ-H3(Cat-EDT-TTF)2, Nuclear quantum effect, multi-component density functional theory

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