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CO adsorption effects on the electronic properties of Fe tape-porphyrin
H Nakanishi1, K Miyamoto, M Y David
1Department of Precision Science & Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan.
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.
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When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.