Density Functional Theory Investigation of One-Dimensional Organic-Metallic Multiple-Decked Sandwich Model

Abstract

We investigate electric and magnetic properties of a benzene-iron complex chain [Fe(C₆H₆)]_∞. By performing first principles calculation based on the spin-polarized density functional theory, we find that this system shows semiconducting behavior having magnetic moment. We also show that this system is stable due to the Fe atom.