MRM2023/IUMRS-ICA2023

Presentation information

Poster Session

A. Fundamentals » [A-1] New Methodology for Developing Innovative Materials

[A1-P304] Poster 304

Wed. Dec 13, 2023 6:30 PM - 8:30 PM Poster (Annex)

[A1-P304-41] Stepwise Crystal Structure Optimization of Polyacenes; How is the Layered Herringbone Packing Stabilized?

*Ryota Ono1, Kanata Koyama1, Satoru Inoue1, Shunto Arai1, Seiji Tsuzuki1, Tatsuo Hasegawa1 (1. The Univ. of Tokyo (Japan))

Keywords:Crystal Structure, Organic Semiconductor, Computation, Polyacene, Layered Herringbone Packing, Density Functional Theory

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