The Reconstruction of Pt(111) and Domain Patterns on Close-packed Metal Surfaces
The Reconstruction of Pt(111) and Domain Patterns on Close-packed Metal Surfaces
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发表时间：
2002-05
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通讯作者：
S. Narasimhan;Raghani Pushpa
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作者：
S. Narasimhan;Raghani Pushpa
我们使用二维 Frenkel-Kontorova 模型从理论上研究了 Pt(111) 的重构，该模型的所有参数都是从头计算获得的。我们发现未重构的表面正好位于稳定边界处，因此相对容易诱导表面重构为 FCC 和 HCP 域的图案，正如实验所示。顶层相对于基板非常轻微地旋转，导致在畴壁的交叉处形成“转子”。域的大小和形状对顶层的密度、化学势和旋转角度非常敏感，通过互锁的三角形和明亮的星形，从蜂窝图案平滑连续地过渡到莫尔图案。我们的结果清楚地表明，在几个密堆积金属表面上发现的域图案是相关的且拓扑等效的。
We have studied the reconstruction of Pt(111) theoretically using a two-dimensional Frenkel-Kontorova model for which all parameters have been obtained from ab initio calculations. We find that the unreconstructed surface lies right at the stability boundary, and thus it is relatively easy to induce the surface to reconstruct into a pattern of FCC and HCP domains, as has been shown experimentally. The top layer is very slightly rotated relative to the substrate, resulting in the formation of "rotors" at intersections of domain walls. The size and shape of domains is very sensitive to the density in the top layer, the chemical potential, and the angle of rotation, with a smooth and continuous transition from the honeycomb pattern to a Moire pattern, via interlocking triangles and bright stars. Our results show clearly that the domain patterns found on several close-packed metal surfaces are related and topologically equivalent.