Absorption and resonant photoemission spectroscopy of transition metal phthalocyanines

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Metal phthalocyanines (MPc) and spin-crossover (SCO) systems are magnetic molecular materials that contain transition metal ions. MPc complexes are widely used already in industrial applications, while the SCO complexes are promising candidates for future use. Although both materials, being known since decades, have been extensively investigated, a consistent microscopic understanding of the configurations of their electronic ground and excited states has yet not been achieved. The objective of this project is to arrive at a firm, fundamental understanding of the electronic structure by applying a combined experimental and theoretical approach which has already proved to work successfully for transition metal oxides and shall now be transferred to metal-organic complex systems. On the experimental side, laboratory and synchrotron based spectroscopic experiments using soft X-rays (XAS, PES, X-MCD, RXES) and high energy electrons (EELS) will be used. In order to ensure a well founded interpretation of the data, theoretical methods such as charge transfer multiplet (configuration interaction) calculations and density functional theory will be applied.