Presentation Information
[23p-12G-8]Theoretical investigation for diradical tuning of open-shell molecules by surface interactions
〇Kohei Tada1, Takashi Kawakami2, Yoyo Hinuma1 (1.AIST, 2.Osaka Univ.)
Keywords:
Molecular-surface interaction,Density functional theory,Diradical character
The control of the open-shell electrons in functional molecules is important for realising molecular devices. Immobilising such as surface adsorption is needed to use the molecules as devices; however, the influence of surface fields on open-shell molecular functions is still unclear. In this study, p-benzyne is used as a model and the influence of the surface in a weakly adsorbed state that does not break the molecule is investigated by density functional theory. The calculation revealed that the contribution of the two-electron excitation configuration is modulated by the surface interaction.