[3Ga01-10] Surface Science(SS1) Physical Property

[3Ga02] Model calculations for the prediction of the diradical character of physisorbed molecules: p-Benzyne/MgO and p-Benzyne/SrO

*Kohei Tada¹, Takashi Kawakami^2,3, Yoyo Hinuma¹ (1. National Institute of Advanced Industrial Science and Technology (AIST), 2. RIKEN Center for Computational Science, 3. Graduate School of Science, Osaka University)

The analysis of the diradical state of functional open-shell molecules is important for understanding their physical properties and chemical reactivity. The diradical character is an important factor in the functional elucidation and design of open-shell molecules. However, the influence of surface interactions on the diradical state remains unclear. In this study, the physisorption structures of p-benzyne on MgO(001) and SrO(001) surfaces are used as models to investigate theoretically how the diradical character is affected by physisorption. The calculated results show that adsorption induces electron delocalisation to π-conjugated orbitals and intramolecular charge polarisation, both of which contribute to reducing diradical characters. This study shows that the open-shell electronic state and stack structure of diradical molecules can be controlled through the analysis of the surface diradical state.