Absorption and resonant photoemission spectroscopy of transition metal phthalocyanines

金属酞菁（MPc）和自旋交叉（SCO）体系是一类含有过渡金属离子的磁性分子材料。MPc配合物已经广泛用于工业应用，而SCO配合物是未来使用的有希望的候选者。虽然这两种材料几十年来一直被人们所熟知，但人们对它们的电子基态和激发态的结构还没有达成一致的微观理解。该项目的目标是通过应用实验和理论相结合的方法，对电子结构有一个坚实的基本认识，这种方法已经证明对过渡金属氧化物有效，现在应该转移到金属有机络合物体系。在实验方面，将使用软X射线（XAS，PES，X-MCD，RXES）和高能电子（EELS）的实验室和同步加速器光谱实验。为了确保对数据进行有根据的解释，将应用电荷转移多重态（构型相互作用）计算和密度泛函理论等理论方法。

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.