Unveiled open-shell nature of an antiaromatic molecule by surface–molecule interaction: a concept suggestion by spin-projected density functional theory

Abstract

Research on the physical properties of antiaromatic molecules lags behind that of aromatic molecules, despite their unique electronic structures. We propose to control the electronic states of antiaromatic molecules through surface adsorption. Ferro/antiferromagnetism can be induced by surface adsorption on cyclobutadiene, a nonmagnetic molecule in the gas phase.