Spin and Orbital Ground State of Co in Cobalt Phthalocyanine
Spin and Orbital Ground State of Co in Cobalt Phthalocyanine
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DOI：
10.1021/jp903001v
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发表时间：
2009-08-06
影响因子：
2.9
通讯作者：
Knupfer, M.
中科院分区：
文献类型：
--
作者：
Kroll, T.;Aristov, V. Yu.;Knupfer, M.
结合在分子基质中的过渡金属离子的3d轨道基态决定了过渡金属离子的总自旋以及自旋各向异性，从而决定了相应分子的基本磁性。然而，迄今为止，对许多分子系统的精确3d基态知之甚少，包括相当复杂的分子磁体以及相对简单的系统，例如酞菁钴（CoPc）。对于后者，有矛盾的理论预测相对于各种Co 3d电子能级的占用。我们证明，偏振相关的X-射线吸收光谱结合模拟的光谱是能够摆脱一个更明亮的光油的自旋和轨道基态的过渡金属离子在CoPc。我们的结果揭示了温度依赖的基态，并强调了适当考虑三维相关效应的重要性。
The 3d orbital ground state of transition-metal ions that are incorporated in a molecular matrix determines the total spin of the transition-metal ion as well as the spin anisotropy and thus the essential magnetic properties of the corresponding molecule. However, there is little known to date on the exact 3d ground state of many molecular systems, including quite complex molecular magnets as well as relatively simple systems Such as, for instance, cobalt phthalocyanine (CoPc). For the latter, there are contradictory theoretical predictions with respect to the occupation of the various Co 3d electronic levels. We demonstrate that polarization-dependent X-ray absorption spectroscopy in combination with a simulation of the spectra is able to shed a brighter light oil the spin and orbital ground state of the transition-metal ion in CoPc. Our results reveal a temperature-dependent ground state and emphasize the importance of taking 3d correlation effects properly into account.