JVSS 2023

Presentation information

Oral Presentation

[2Fp01-09] Surface Science(SS2) Chemical Property

Wed. Nov 1, 2023 2:00 PM - 4:45 PM F: Room223 (2F)

Chair:Masanori Hara(Toyota Technological Institute), Ikutaro Hamada(Osaka University), Ichizo Yagi(Hokkaido University)

2:45 PM - 3:00 PM

[2Fp03] Rotation and hot carrier dynamics of copper (II) phthalocyanine molecules on TiSe2

*Keisuke Hara1, Masato Haniuda1, Ayaka Hasegawa1, Kiana Baumgärtner2, Markus Scholz3, Yasuo Izumi1, Kaori Niki1 (1. Graduate School of Science, Chiba University, 2. Experimentelle Physik 7 and Würzburg-Dresden Cluster of Excellence ct.qmat, Julius-Maximilians-Universität, 3. Deutsches Elektronen-Synchrotron DESY)

In a large, ordered two-dimensional ensemble, if synchronized unidirectional molecular motion can be selectively induced, it leads to new functionality.In the copper(II)phthalocyanine (CuPc)/TiSe2 system, the rotational motion of CuPc molecules can be controlled by hot carrier injection from TiSe2. This mechanism was explored using time-resolved(tr) techniques like tr photoelectron spectroscopy—tr orbital tomography, trARPES, trXPS, and trXPD. However, the detailed relaxation process between CuPc and TiSe2 remains unexplained theoretically. In this study, we show whether DFT/TD-DFT based simulations such as Ab-initio Molecular Dynamics (AIMD) and Non-Adiabatic Molecular Dynamics (NAMD) are effective for the hot carrier relaxation process.

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