铁卟啉分子在Cu（001）上的吸附及配体对磁性的影响
Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
摘要：
用密度泛函理论和X射线吸收光谱研究了Fe八乙基卟啉（OEP）分子在Cu（001）表面的结构和磁性.分子已被吸附在裸露的金属表面上，并在氧气覆盖的表面上，这表明了$\sqrt{2}\times2\sqrt{2}R45^{\circ}$重建。为了允许从求和规则分析和DFT得到的磁矩之间的直接比较，我们计算的偶极项$7< T_z>$，这也是重要的，鉴于分子的磁各向异性。测量的X射线磁性圆二色性显示出对光子入射角的强烈依赖性，我们可以将其与$7< T_z>$的巨大值联系起来，例如，在Cu（001）上$7< T_z>$为-2.07\，正入射的\mbo{}导致有效自旋矩$m_s + 7< T_z>$减小。还进行了计算，以研究可能的配体，如Cl和O原子对分子的磁性和分子与表面之间的相互作用的影响，因为实验光谱显示出明显的依赖于配体，这是用来稳定在气相中的分子。这两种类型的配体削弱了表面和卟啉分子之间的杂化，改变了分子的磁自旋状态，但在X-射线吸收的变化是明确相关的残余Cl配体。
英文摘要：
The structural and magnetic properties of Fe octaethylporphyrin (OEP) molecules on Cu(001) have been investigated by means of density functional theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been adsorbed on the bare metal surface and on an oxygen-covered surface, which shows a $\sqrt{2}\times2\sqrt{2}R45^{\circ}$ reconstruction. In order to allow for a direct comparison between magnetic moments obtained from sum-rule analysis and DFT we calculate the dipolar term $7< T_z>$, which is also important in view of the magnetic anisotropy of the molecule. The measured X-ray magnetic circular dichroism shows a strong dependence on the photon incidence angle, which we could relate to a huge value of $7< T_z>$, e.g. on Cu(001) $7< T_z>$ amounts to -2.07\,\mbo{} for normal incidence leading to a reduction of the effective spin moment $m_s + 7< T_z>$. Calculations have also been performed to study the influence of possible ligands such as Cl and O atoms on the magnetic properties of the molecule and the interaction between molecule and surface, because the experimental spectra display a clear dependence on the ligand, which is used to stabilize the molecule in the gas phase. Both types of ligands weaken the hybridization between surface and porphyrin molecule and change the magnetic spin state of the molecule, but the changes in the X-ray absorption are clearly related to residual Cl ligands.
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