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

[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.