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Tunable transport by controlling the structure of a STM molecular junction:synchronizing theory and experiments.

通过控制 STM 分子连接的结构来调节传输：同步理论和实验。

基本信息

批准号：
77309239
负责人：
Professor Dr. Gianaurelio Cuniberti
金额：
--
依托单位：
PGI-3: Functional Nanostructures at Surfaces
依托单位国家：
德国
项目类别：
Priority Programmes
财政年份：
2008
资助国家：
德国
起止时间：
2007-12-31 至 2015-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/77309239?language=en
关键词：
Tunable transport controlling structure STM

项目摘要

Through the control and synchronization of the geometric structure of a molecular junction in both theory and experiment, we have been able to demonstrate conclusively that standard electronic structure methods such as DFT-LDA are incapable of accurately describing transport in such systems. Our goal now is to build on this work, both in terms of investigating which methods do accurately describe transport, and in using the techniques we have developed to explore the properties of other systems. During the first phase of the proposal, we successfully developed procedures to systematically vary the geometry of a molecular junction, allowing a variety of different transport regimes to be probed. The actual configuration of these junctions has been calculated using DFT, and the results corresponded well with the experimental data. However, even using the correct geometry, the transport behaviour predicted using DFT-LDA differs greatly from that observed in experiment. Thus we can conclude that many-body phenomena such as the Kondo effect are crucial for understanding the behaviour of such devices. In the next phase of this project, we aim to use methods such as many-body perturbation theory and spinresolved ab initio transport calculations to investigate and explain the mechanisms responsible for the observed behavior of the molecular junction. This will allow us to exploit the techniques developed in the first phase to investigate different systems such as, e.g., magnetic molecular junctions.

通过控制和同步的几何结构的分子结在理论和实验中，我们已经能够最终证明，标准的电子结构的方法，如DFT-LDA是无法准确地描述在这样的系统中的传输。我们现在的目标是在这项工作的基础上，既要调查哪些方法确实准确地描述了运输，也要使用我们开发的技术来探索其他系统的特性。在该提案的第一阶段，我们成功地开发了系统地改变分子结几何形状的程序，从而可以探测各种不同的传输机制。用密度泛函理论计算了这些结的实际构型，计算结果与实验数据吻合较好。然而，即使使用正确的几何形状，使用DFT-LDA预测的输运行为与实验中观察到的有很大不同。因此，我们可以得出结论，多体现象，如近藤效应是至关重要的理解这样的设备的行为。在该项目的下一阶段，我们的目标是使用多体微扰理论和自旋解析从头计算输运计算等方法来研究和解释所观察到的分子结行为的机制。这将使我们能够利用第一阶段开发的技术来研究不同的系统，例如，磁性分子结

项目成果

期刊论文数量（7）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Electrical transport through a mechanically gated molecular wire

DOI：
10.1103/physrevb.83.155402
发表时间：
2011-04-01
期刊：
PHYSICAL REVIEW B
影响因子：
3.7
作者：
Toher, C.;Temirov, R.;Tautz, F. S.
通讯作者：
Tautz, F. S.

Spectral properties of a molecular wire in the Kondo regime

近藤体系中分子线的光谱特性

DOI：
10.1002/pssb.201349238
发表时间：
2013
期刊：
physica status solidi (b)
影响因子：
0
作者：
A. Greuling;R. Temirov;B. Lechtenberg;F.B. Anders;M. Rohlﬁng;F.S. Tautz
通讯作者：
F.S. Tautz

Scanning Quantum Dot Microscopy.

DOI：
10.1103/physrevlett.115.026101
发表时间：
2015-03
期刊：
Physical review letters
影响因子：
8.6
作者：
C. Wagner;Matthew F. B. Green;Philipp Leinen;Thorsten Deilmann;P. Krüger;M. Rohlfing;R. Temirov;F. Tautz
通讯作者：
C. Wagner;Matthew F. B. Green;Philipp Leinen;Thorsten Deilmann;P. Krüger;M. Rohlfing;R. Temirov;F. Tautz

Ab initio study of a mechanically gated molecule: From weak to strong correlation