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Simple model of nitrogen protrusions forming nanostripes within hexagonal FeN on Cu(001)
Surface Science ( IF 2.1 ) Pub Date : 2021-05-11 , DOI: 10.1016/j.susc.2021.121878
Wolfgang Kappus

Hexagonal FeN monolayers on Cu(001) show a stripe pattern composed of dark and bright stripes as observed recently by scanning tunneling microscopy (STM). The nanostripes are formed by more or less protruded nitrogen atoms in the center of iron triangles. Here a simple model is proposed to interpret those results. It uses a planar Fourier analysis with two different wave vectors to calculate small displacements of Fe atoms caused by lattice mismatch stress. The area of displaced Fe atom triangles is used as a measure for the protrusion of N atoms in their center. Proper selection of the wave vectors allows to visualize the dominant protrusions of (3×3) ordered nitrogen atoms. The wave vectors selected are related to Fe configurations which minimize lattice mismatch stress. Hard spheres are used to model Cu-Fe and Fe-Fe interactions in search of a minimal configuration energy. The model explains key elements of the stripe configuration. The model is kept simple, so just the most basic features of the STM experiments are covered. The limits of the model are discussed and ways for extending it are proposed.



中文翻译:

在Cu(001)上六边形FeN中形成纳米带的氮突起的简单模型

最近通过扫描隧道显微镜(STM)观察到,Cu(001)上的六角形FeN单层显示出由深色和亮色条纹组成的条纹图案。纳米带由在铁三角中心或多或少突出的氮原子形成。这里提出了一个简单的模型来解释那些结果。它使用具有两个不同波矢的平面傅立叶分析来计算由晶格失配应力引起的Fe原子的小位移。置换的Fe原子三角形的面积用作N原子在其中心突出的量度。正确选择波矢可以可视化海浪的主要突出部分3×3有序氮原子。选择的波向量与Fe构型有关,Fe构型使晶格失配应力最小。硬球用于模拟Cu-Fe和Fe-Fe相互作用,以寻求最小的构型能量。该模型说明了条带配置的关键元素。该模型保持简单,因此仅介绍了STM实验的最基本特征。讨论了模型的局限性,并提出了扩展模型的方法。

更新日期:2021-05-25
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