Vortices and Their Relation to Ring Currents and Magnetic Moments in Nanographenes in High Magnetic Field

Much attention has been paid to the role of vortices in the magnetic response properties of superconductors, but less so for molecular systems. Here we present a theoretical analysis on nanographenes subject to a strong homogeneous magnetic field. The analysis is based on the simple Huckel-London model, for which we derive the topological definition of vorticity. The results are confirmed by a more elaborate model that includes nonnearest neighbor interaction, the explicit presence of nuclei and all terms due to the magnetic field. We find that due to frontier orbital intersections, large changes in magnetic dipole moments occur. Orbital energy minima and maxima can be related to change of vortex patterns with flux. ispartof: Journal of Physical Chemistry B vol:110 issue:39 pages:19340-19351 ispartof: location:United States status: published