Magnetic properties of molecular systems: A nonlocal spin density functional study

A new class of molecular magnets based on aniline and aminonaphthalene sulfonic acid was previously reported. In the present work, a nonlocal density functional theory study was performed on simple molecular models, to determine the mechanism that stabilizes the parallel alignment of the spin component. The role played by transition metals on the magnetic properties of this kind of systems was also studied within this approximation. The results obtained show a high sensitivity of the magnetic coupling on the molecular geometry as well as on the nature and oxidation state of the metallic atom.