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

扩展周期系统的 EPR 参数从头计算：表面和界面的功能化

• 批准号: 221296666
• 负责人: Dr. Uwe Gerstmann
• 金额: --
• 依托单位: Nachwuchsforschergruppe "Computational Materials Science"
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/221296666?language=en
• 关键词: Ab; initio; calculation; EPR; parameters

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.

磁共振光谱包括一些最强大的分析工具，在材料科学的日期。实验技术的不断发展将大大拓宽EPR方法的应用范围，从而需要进行比较性的理论研究，以提取隐藏在实验谱中越来越详细的信息。在本项目中，我们希望将EPR参数的从头计算应用到广泛的扩展周期体系中，例如通过分子吸附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性与它们的输运性质相关联，这对于磁共振的电学检测至关重要，例如通过隧道电流。在理论和实验之间的紧密合作中，我们灵活的概念将导致对实验数据的更可靠的解释。由此产生的自旋系统的更好的理解将有助于提高实验灵敏度的优化样品制备。