First principles study of electric and magnetic properties of benzene-iron multiple-decked sandwich chain

We investigate electric and magnetic properties of a benzene-iron multiple-decked sandwich chain [Fe(C6H6)] ∞. By performing first principles calculation based on the density functional theory, we find that the system [Fe(C6H 6)]∞ is stable and has no magnetic moment for which the two succeeding iron atoms are antiferromagnetically arranged. We propose a superexchange interaction mechanism for this antiferromagnetic order. ©2006 The Physical Society of Japan