[14p-K507-1~17] CS.5 Code-sharing Session of 6.5 & 7.5

4:15 PM - 4:30 PM JST(7:15 AM - 7:30 AM UTC)

[14p-K507-12] Effects of surface-adsorptions of diradical molecules on their open-shell nature: Theoretical investigation on elemental effects using model systems

〇Kohei Tada¹, Koki Masuda¹, Ryohei Kishi¹, Yasutaka Kitagawa¹ (1.Osaka Univ.)

Keywords:

Molecule-surface interaction,Density functional theory,Diradical character

Open-shell natures of molecules are related to their material properties, and theoretical investigation is important for molecular designs. However, it is difficult to investigate the properties of solid-molecule composites because of unclear effects of surface adsorptions on the open-shell nature. To clarify the surface-adsorption effects, systematic theoretical investigations are needed. In the present study, we performed ab initio calculations of 2M model (M = Au, Ag, and Cu) adsorptions onto MgO (001) and BaO (001) surfaces to investigate the variations of open-shell nature caused by solid-molecule interactions.