title: CO adsorption effects on the electronic properties of Fe tape-porphyrin.
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.
authors.affiliation: Department of Precision Science & Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan.
authors.forename: H
authors.initials: H
authors.lastname: Nakanishi
authors.forename: K
authors.initials: K
authors.lastname: Miyamoto
authors.forename: M Y
authors.initials: MY
authors.lastname: David
authors.forename: E S
authors.initials: ES
authors.lastname: Dy
authors.forename: R
authors.initials: R
authors.lastname: Tanaka
authors.forename: H
authors.initials: H
authors.lastname: Kasai