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Theoretical Investigation of Spin-Dependent Transport from Adsorbates to Magnetic Substrates

从吸附物到磁性基质的自旋相关输运的理论研究

基本信息

批准号：
245771695
负责人：
Professor Dr. Karsten Reuter, since 9/2014
金额：
--
依托单位：
Lehrstuhl für Theoretische Chemie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2013
资助国家：
德国
起止时间：
2012-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/245771695?language=en
关键词：
Theoretical Investigation Spin Dependent Transport

项目摘要

Self-assembled monolayers (SAMs) of organic molecules on metal surfaces offer intriguing properties for future molecular electronics. In recent experiments by the group of P. Feulner at the TU München this idea has been extended to molecular spintronics on magnetic iron, cobalt, and nickel. We propose in this project to investigate these kinds of processes using first principles electronic structure and quantum dynamical methods. To do so, we propose to proceed in two directions: On the one hand, the formation, stability, and structure of SAMs need to to be investigated. Spin-polarized DFT calculations with semi-local exchange-correlation functionals provide a powerful framework to describe the magnetism of itinerant electrons in elemental metals. For the treatment of surfaces we will combine them with periodic boundary condition supercell geometry approaches. On the other hand, we will study the spin-dependent charge transport through the adsorbates to a magnetic substrate with a variety of real-time time-dependent DFT and time-dependent CI calculations, using a cluster approach. The most approximate quantum dynamical approach can treat of the order of 10,000 electrons, which makes us confident that the clusters can be made large enough for convergence on the relevant time-scale. Special attention will be given to various mechanisms that influence the difference of the time-scales of the charge transfer, such as spin-dependent barrier heights or density of states.

有机分子在金属表面的自组装单分子膜（SAMs）为未来的分子电子学提供了有趣的特性。在慕尼黑工业大学的P. Feulner小组最近的实验中，这个想法已经扩展到磁性铁、钴和镍的分子自旋电子学。在这个项目中，我们建议使用第一性原理电子结构和量子动力学方法来研究这类过程。为此，我们建议从两个方向着手：一方面，需要研究自组装膜的形成、稳定性和结构。自旋极化密度泛函半局域交换相关计算提供了一个强有力的框架来描述元素金属中巡游电子的磁性。对于表面的处理，我们将联合收割机，他们与周期性的边界条件超胞几何方法。另一方面，我们将研究自旋相关的电荷输运通过吸附到磁性基板的各种实时的时间依赖的DFT和时间依赖的CI计算，使用集群的方法。最近似的量子动力学方法可以处理10，000个电子的数量级，这使我们相信可以使团簇足够大，以便在相关的时间尺度上收敛。特别注意将给予各种机制，影响的电荷转移的时间尺度的差异，如自旋相关的势垒高度或态密度。