Can we enhance diradical character using surface interactions?—A theoretical investigation using chemical indices

Abstract

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.