Presentation Information
[1P11]Theoretical Study on the Control of Ligand Spin States in Surface-Adsorbed Double-Decker Phthalocyaninato Complexes via Substituent Effects
*Rikuya Hirota1, Kohei Tada1,2, Ryohei Kishi1,2,3, Yasutaka Kitagawa1,2,3,4 (1. Graduate School of Engineering Science, The University of Osaka, 2. ICS-OTRI, The University of Osaka, 3. QIQB, The University of Osaka, 4. OTRI-Spin, The University of Osaka)
In this study, we performed density functional theory (DFT) calculations on the YPc2/Au (111) system with substituents to investigate the experimental feasibility of a guideline that we proposed before. We used YPc2/Au (111) system. To correct the self-interaction errors, we employed the DFT+U method. The calculated results revealed that electron transfer can be controlled by introducing substituents. When electron-withdrawing substituents such as carbonyl and nitro groups were introduced, the radical electrons remained on the ligands. On the other hand, when electron-donating substituents such as methyl and amino groups were introduced, electron transfer could not be prevented. Introducing substituents presented in this study provides a practical guideline for preventing the quenching of radical electrons in the Pc ligands of LnPc2 complexes in the surface-adsorbed state.