CO adsorption effects on the electronic properties of Fe tape-porphyrin

J Phys Condens Matter. 2007 Sep 12;19(36):365234. doi: 10.1088/0953-8984/19/36/365234. Epub 2007 Aug 24.

Abstract

We investigated the electronic properties of Fe tape-porphyrin and the effect of CO adsorption on it within the framework of density functional theory. As for the numerical results, we found that the Fe tape-porphyrin is metallic, and that the CO-adsorbed Fe tape-porphyrin is an insulator. Comparing the electronic structures of the Fe porphyrin molecule and the CO-adsorbed one, we found that the metal-insulator transition is caused by the hybridization of the d(xz) and d(yz) orbitals of Fe with the π(g)(*) orbital of CO.