2022 年 65 巻 9 号 p. 394-399
Diradical molecules express various functions with potential applications in molecular devices. In such applications, these molecules are often immobilised by surfaces. Diradical character is a feature amount of the diradical state, and it can be defined by first principle molecular orbital calculation. However, it is inpossible to directly estimate the diradical character by DFT/plane-wave calculations, which is the general first-principles calculation method for surface systems – limiting our understanding of the impact of surface effects on diradical. Therefore, it is necessary to establish a estimation scheme of diradical character using the standard outputs of DFT/plane-wave (e.g., electron density). In this study, we introduce a novel method for estimating diradical character based on electron density, and the surface effects are characterised using the developed scheme with results quantified based on density functional theory.
