Characterization of Platinum Porphyrins and its interaction with oxygen by density functional theory

Abstract

We provide a description of the Platinum Porphyrins (PtPor) system and its interaction with O2 by density functional computations. We compared the geometries based on our calculations to experimental data obtained by x-ray diffraction and also compared our energy states to experimental electronic spectra. Both show good agreement with experiments. We analyzed the electronic characteristics of PtPor and also studied the interaction of O2 with PtPor. We show that there is an interaction between PtPor and O2. This can be attributed to the donation of electrons from the occupied 5d z2 orbitals of Platinum to the 3p-antibonding orbitals of O 22. © 2005 The Surface Science Society of Japan.