[1Ca02-12] SS1

[1Ca11R] Can we enhance diradical character using surface interactions?—A theoretical investigation using chemical indices

*Kohei Tada¹, Hiroyuki Ozaki¹, Koji Fujimaru^1,2, Yasutaka Kitagawa³, Takashi Kawakami², Mitsutaka Okumura² (1. Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 2. Graduate School of Science, Osaka University, 3. Graduate School of Engineering Science, Osaka University)

The diradical state is one of the important electronic states for theoretically invesitgations on open-shell molecules (e.g. enzyme, single-molecule magnets, and etc.). On the other hand, there is no simple scheme to estimate the features of the diradical state from the results of the DFT/plane-wave, which is a general ab-initio calculation method for solid surfaces; hence, data-driven surface science and surface interaction analysis for the systems are suppressed. In this presentation, we propose a simple method to analyze diradical characters based on charge density, and invesitgate the effects of surface interactions on the diradical states.