Absorption and resonant photoemission spectroscopy of transition metal phthalocyanines

金属酞菁(MPC)和自旋交叉(SCO)体系是含有过渡金属离子的磁性分子材料。MPC复合体已经在工业应用中得到了广泛的应用，而上海合作组织的复合体是未来使用的有前途的候选者。虽然这两种材料几十年来一直被人们所知，但对它们的电子基态和激发态的组态在微观上还没有得到一致的理解。这个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达成坚定的、基本的理解，这种方法已经被证明对过渡金属氧化物有效，现在将转移到金属-有机复杂系统。在实验方面，将使用软X射线(XAS、PES、X-MCD、RXES)和高能电子(EELS)进行基于实验室和同步加速器的光谱实验。为了确保对数据有充分的解释，将使用电荷转移多重态(组态相互作用)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.