金属卟啉线的对称性诱导干涉效应
Symmetry-induced interference effects in metalloporphyrin wires
摘要：
有机-金属分子结构是研究强关联对其电子结构影响的理想体系，其中单个金属原子嵌入有机骨架中。本文采用密度泛函理论和散射理论相结合的方法计算了一系列金属卟啉分子夹在金电极上的电子和输运性质。通过比较我们使用传统DFT和DFT+U方法获得的结果，衡量了中心金属原子处强相关性的影响。零偏压输运性质可能会或可能不会显示自旋过滤行为，这取决于最接近费米能量的d态的性质。d态的类型取决于金属原子，并产生产生不同Fano特征的干涉效应。U项的加入打开了d态之间的间隙，并定性地改变了某些分子的电导和自旋过滤行为。我们解释了量子干涉效应的起源，发现由于d态和其他分子轨道之间的依赖于能量的耦合，并提出使用这些系统作为纳米级化学传感器。我们还表明，一个足够的强相关性的治疗是真正必要的，以正确地描述金属卟啉和类似的分子磁体的输运性质。
英文摘要：
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and transport properties of a series of metalloporphyrin molecules sandwiched by gold electrodes using a combination of density functional theory and scattering theory. The impact of strong correlations at the central metallic atom is gauged by comparing our results obtained using conventional DFT and DFT+U approaches. The zero bias transport properties may or may not show spin-filtering behavior, depending on the nature of the d state closest to the Fermi energy. The type of d state depends on the metallic atom and gives rise to interference effects that produce different Fano features. The inclusion of the U term opens a gap between the d states and changes qualitatively the conductance and spin-filtering behavior in some of the molecules. We explain the origin of the quantum interference effects found as due to the symmetry-dependent coupling between the d states and other molecular orbitals and propose the use of these systems as nanoscale chemical sensors. We also demonstrate that an adequate treatment of strong correlations is really necessary to correctly describe the transport properties of metalloporphyrins and similar molecular magnets.
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