The 77th JSAP Autumn Meeting, 2016

Presentation information

Oral presentation

12 Organic Molecules and Bioelectronics » 12.2 Characterization and Materials Physics

[14p-B5-1~12] 12.2 Characterization and Materials Physics

Wed. Sep 14, 2016 1:45 PM - 5:00 PM B5 (Exhibition Hall)

Toichi Otsuka(Osaka Univ.), Yasuo Nakayama(Tokyo Univ. of Sci.)

4:00 PM - 4:15 PM

[14p-B5-9] Accurate determination of geometric and electronic structures of organic crystals from first principles

Susumu Yanagisawa1, Ikutaro Hamada2 (1.Univ. of the Ryukyus, 2.NIMS)

Keywords:organic semiconductor, van der Waals forces

We predicted geometries of organic crystals using the van der Waal density functional. The calculated lattice constants were in good agreement with the experimental values measured at low temperatures. Through comparison between the band structure calculated for the X-ray diffraction data and that for the optimized geometry, we discussed the structural effects on the band structure.