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首页> 外文期刊>The Journal of Chemical Physics >Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT plus HEOM study
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Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT plus HEOM study

机译：在Pb（111）表面上堆叠的几层CoPc分子组装中的近藤筛选和自旋激发：DFT和HEOM研究

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摘要

Transition metal phthalocyanine molecules adsorbed on a metal substrate exhibit rich spin-related phenomena such as magnetic anisotropy, spin excitation, and Kondo effect. In this work, we investigate theoretically few-layer cobalt phthalocyanine (CoPc) molecular assembly stacking on Pb(111) surface with the use of a combined density functional theory (DFT) and hierarchical equations of motion (HEOM) approach. Calculation results indicate that the local spin properties of CoPc/Pb(111) composites depend critically on the number of adsorption layers. The first layer of CoPc on the Pb(111) surface serves as a spin-insulating buffer, while the CoPc molecules in the second layer exhibit spin-1/2 Kondo effect with a Kondo temperature of about 22 K. In a triple-layer CoPc assembly stacking on Pb(111), the antiferromagnetic coupling between the second and third layers leads to local spin-flip excitations under finite bias voltages, which gives rise to characteristic signatures in the differential conductance spectra. The DFT+HEOM approach thus provides a practical means for investigating the local electronic and spin properties of two-dimensional molecular assemblies adsorbed on the metal surface. The insights obtained from the first-principles based simulations could be useful for experimental manipulation or design of magnetic composite systems. Published by AIP Publishing.
机译：吸附在金属基底上的过渡金属酞菁分子表现出丰富的自旋相关现象，例如磁各向异性，自旋激发和近藤效应。在这项工作中，我们使用结合的密度泛函理论（DFT）和运动层次方程（HEOM）的方法，研究了在Pb（111）表面上堆叠的很少层的酞菁钴（CoPc）分子组装体。计算结果表明，CoPc / Pb（111）复合材料的局部自旋性能关键取决于吸附层的数量。 Pb（111）表面上的第一层CoPc用作自旋绝缘缓冲液，而第二层中的CoPc分子则表现出自旋1/2近藤效应，近藤温度约为22K。 CoPc组件堆叠在Pb（111）上，第二层和第三层之间的反铁磁耦合导致在有限偏置电压下产生局部自旋翻转激励，这在差分电导谱中引起了特征标记。因此，DFT + HEOM方法为研究吸附在金属表面的二维分子组件的局部电子和自旋性质提供了一种实用的手段。从基于第一原理的模拟中获得的见解可能对磁性复合系统的实验操作或设计有用。由AIP Publishing发布。

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