Nitrogen-induced roughening of Re surfaces on the atomic scale

Pay am Kaghazchi; Timo Jacob

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Nitrogen-induced roughening of Re surfaces on the atomic scale

机译：氮引起的Re表面原子级粗糙化

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Using density-functional theory (DFT) in combination with thermodynamic considerations the morphology change in Re(1121) in the presence of a nitrogen atmosphere has been investigated. In agreement with experimental observations, we find that nitrogen adsorption causes two-sided ridges consisting of atomically rough Re(1342) and (3142) faces to become much more favorable than the initially planar Re(1121). We show that this surface faceting is due to a strong preference of N to adsorb at specific surface sites on Re(1342). Our studies suggest that it is possible to stabilize atomically rough surfaces with high density of steps and kinks by the adsorption of certain strongly interacting adsorbates.

机译：使用密度泛函理论（DFT）结合热力学考虑，研究了氮气氛下Re（1121）的形态变化。与实验观察结果一致，我们发现氮吸附导致由原子粗糙的Re（1342）和（3142）面组成的两面脊变得比最初的平面Re（1121）更有利。我们表明，这种表面刻面是由于N强烈希望吸附在Re（1342）的特定表面部位上。我们的研究表明，通过吸附某些强烈相互作用的被吸附物，可以稳定具有高阶跃和扭折密度的原子粗糙表面。

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来源
《Physical review》 |2010年第16期|p.165448.1-165448.11|共11页
作者
Pay am Kaghazchi; Timo Jacob;
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作者单位

Institut fiir Elektrochemie, Universitdt Ulm, Albert-Einstein-Allee 47, D-89069 Ulm, Germany;

Institut fiir Elektrochemie, Universitdt Ulm, Albert-Einstein-Allee 47, D-89069 Ulm, Germany;

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gas-liquid and vacuum-liquid interfaces; transition metals and alloys; density functional theory; local density approximation; gradient and other corrections;

机译：气-液和真空-液界面;过渡金属和合金;密度泛函理论;局部密度近似;渐变和其他校正;

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Nitrogen-induced roughening of Re surfaces on the atomic scale

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