Electronic structures of ferrocene-containing polymers with heteroatom-bridges

The electronic structures of ferrocene-containing polymers were examined using the tight-binding crystal orbital method. The polymers with heteroatom-bridges such as silicon-bridge possessed a localised HO band, which was formed by the 3dz2 orbitals of iron atom. It can be assumed that the projected density of states (PDOS) of the iron atoms of the HO band contributes to the investigated metal-metal interactions.