Presentation Information
[1C14]Surface will open a new chemistry of antiaromatic molecules: A concept study by spin-projected density functional theory
*Kohei Tada1, Ryota Sugimori1, Ryohei Kishi1, Yasutaka Kitagawa1 (1. Graduate School of Engineering Science, The University of Osaka)
Research on the physical properties of antiaromatic molecules lags behind that of aromatic molecules, despite their unique electronic structures. We propose a new strategy to control the electronic states of antiaromatic molecules in this study. For this purpose, the effect of surface adsorption on the electronic state of the antiaromatic molecule was investigated using the developed spin-projection with the DFT/plane-wave method. The calculated results clearly demonstrated the possibility of controlling the magnetism and stability of antiaromatic molecules via surface adsorption. Although it is just a concept suggestion from theoretical calculations, the “control of electronic states of antiaromatic molecules by surfaces” presented in this study will open up a new field of molecular magnetism research.