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首页> 外文期刊>Nanoscale >The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach
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The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach

机译：3 d-smm的中尺度的披露行为通过多级单层在非盟(111)方法

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摘要

Here we present a computational study of a full- and a half-monolayer of a Fe-4 single molecule magnet (Fe-4(L)(2)(dpm)(6), where H3L = 2-hydroxymethyl-2-phenylpropane-1,3-diol and Hdpm = dipivaloyl-methane, Fe4Ph) on an unreconstructed surface of Au(111). This has been possible through the application of an integrated approach, which allows the explicit inclusion of the packing effects in the classical dynamics to be used in a second step in periodic and non-periodic high level DFT calculations. In this way we can obtain access to mesoscale geometrical data and verify how they can influence the magnetic properties of interest of the single Fe-4 molecule. The proposed approach allows to overcome the ab initio state-of-the-art approaches used to study Single Molecule Magnets (SMMs), which are based on the study of one single adsorbed molecule and cannot represent effects on the scale of a monolayer. Indeed, we show here that it is possible to go beyond the computational limitations inherent to the use, for such complex systems, of accurate calculation techniques (e.g. ab initio molecular dynamics) without losing the level of accuracy necessary to gain new detailed insights, hardly reachable at the experimental level. Indeed, long-range and edge effects on the Fe-4 structures and their easy axis of magnetization orientations have been evidenced as their different contributions to the overall macroscopic behavior.
机译：在这里,我们提出一个全职的计算研究和一个half-monolayer Fe-4单分子磁铁([Fe-4 (L) (2) (dpm) (6)], H3L =2-hydroxymethyl-2-phenylpropane-1, 3-diol Hdpm= dipivaloyl-methane Fe4Ph)上冥顽不灵的表面非盟(111)。可以通过一个集成的应用程序方法,它允许显式包含包装经典动力学的影响在第二步周期和使用非周期高水平DFT计算。我们可以获得访问中尺度几何数据和验证如何影响单一磁性的兴趣Fe-4分子。克服从头开始的方法用于研究单分子磁体(多发性骨髓瘤),它是基于的研究单分子吸附,不能代表对一个单层的规模的影响。显示可以超越计算固有限制使用,对于这样的复杂系统,准确的计算技术(例如从头开始分子动力学)而不丧失精度水平的必要获得新的详细的见解,几乎可及实验的水平。边对Fe-4结构及其影响易磁化轴方向体现不同的贡献整体的宏观行为。

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