Photoproduction of Loop Currents in Coronene Isomers Without Any Applied Magnetic Field

Abstract

Applying an extended Peierls–Hubbard model to π electrons in a coronene isomer, we investigate their ground-state properties and photoinduced dynamics with particular interest in possible loop current states. Once we switch on a static magnetic field perpendicular to the coronene disk, diamagnetic (diatropic) and paramagnetic (paratropic) loop currents appear on the rim circuit and inner hub, respectively. Besides this well-known homocentric two-loop current state, heterocentric multiloop current states can be stabilized by virtue of possible electron–lattice coupling. These multiloop current states generally have a larger diamagnetic moment than the conventional two-loop one, and hence it follows that coronene, or possibly polycyclic conjugated hydrocarbons in general, may become more aromatic than otherwise with their π electrons being coupled to phonons. When we photoirradiate a ground-state coronene isomer without applying a static magnetic field, loop currents are induced in keeping with the incident light polarization. Linearly and circularly polarized lights induce heterocentric two-loop and multiloop currents, respectively, without and together with two homocentric loop currents of the conventional type, respectively. The heterocentric two-loop currents occur in a mirror-symmetric manner, which reads as the emergence of a pair of antiparallel magnetic moments, whereas the heterocentric multiloop ones appear at random in both space and time, which reads as the emergence of disordered local magnetic moments.