[15a-311-1~11] 12.2 Characterization and Materials Physics

[15a-311-9] Exciton dynamics simulation of peptoid based on the fragment molecular orbital method

〇Takeo Hoshi¹, Yukiya Abe¹, Kentaro Oohira¹, Takatoshi Fujita², Shutaro Kawada³, Yuji Mochizuki^3,4 (1.Tottori Univ, 2.Inst. Mol. Sci., 3.Rikkyo Univ, 4.Univ Tokyo)

Keywords:exciton dynamics simulaiton, peptoid, fragment molecular orbital method

This paper reports the exciton dynamics simulation for peptoid system, a bio-mimetic polymer, by the fragment molecular orbital method. Peptoid is a structural relative of peptide and known as a novel highly-designable polymer material. We constructed a 1D site (π-π stack) model based on the first-principle fragment molecular orbital method. The exciton dynamics simulation was realized by the real-time simulation with an effective Schroedinger-type equation for the two-body wavepacket of an electron-hole pair. The diffusive behavior was observed in the simulation result with the time scale of 10 ps.