Ab initio calculation of EPR parameters for extended periodic systems: Functionalization of surfaces and interfaces

磁共振光谱学是迄今为止材料科学中最强大的分析工具之一。这一实验技术的不断发展将大大拓宽该方法的范围，从而需要进行比较理论研究来提取隐藏在实验光谱中的更多更详细的信息。在这个项目中，我们希望将EPR参数的从头计算应用于广泛的扩展周期系统，例如通过分子吸附而功能化的表面或有机和无机材料之间的界面。因此，我们希望将这些系统的磁特性与它们的传输特性联系起来，这对于磁共振的电学检测至关重要，例如通过隧道电流。在理论和实验的紧密合作中，我们灵活的概念将导致对实验数据的更可靠的解释。由此产生的对自旋系统的更好理解将有助于优化样品制备并提高实验灵敏度。

Magnetic resonance spectroscopy comprises some of the most powerful analytic tools in materials science available to date. The ongoing development of this experimental technique will significantly widen the scope of the method, whereby comparative theoretical investigations are needed to extract the more and more detailed information hidden in the experimental spectra.In this project, we want to apply the ab inito calculation of EPR parameters onto a wide range of extended periodic sytems, e.g. surfaces functionalized by molecular adsorption or interfaces between organic and inorganic materials. Thereby, we want to correlate the magnetic properties of these systems with their transport properties, crucial for an electrical detection of magnetic resonance, e.g. via tunneling currents.In tight collaboration between theory and experiment, our flexible concept will lead to a more reliable interpretation of the experimental data. The resulting better understanding of the spin systems will contribute to an optimized sample preparation with increased experimental sensitivity.