Surface geometry of Cu{531}
Surface geometry of Cu{531}
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Cu{531} 的表面几何形状
DOI：
10.1103/physrevb.79.165420
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发表时间：
2009
影响因子：
3.7
通讯作者：
G. Held
中科院分区：
文献类型：
--
作者：
Glenn Jones;M. J. Gladys;J. Ottal;S. Jenkins;G. Held
我们提出了一个结合定量低能电子衍射（LEED）和密度泛函理论（DFT）研究的手性Cu{531}表面。该表面示出相对于前两层的体层间距离的大的向内弛豫以及第四层和第五层之间的距离的大的扩展。(The后者是具有与本体中的Cu原子相同配位的第一层。已经进行了额外的计算，通过比较可能的刻面终端的表面能来研究刻面的可能性。相对于平面{531}，对于任何测试的小面组合，都没有发现能量的总体显著降低，这与实验结果一致。
We present a combined quantitative low-energy electron diffraction (LEED) and density-functional theory (DFT) study of the chiral Cu{531} surface. The surface shows large inward relaxations with respect to the bulk interlayer distance of the first two layers and a large expansion of the distance between the fourth and fifth layers. (The latter is the first layer having the same coordination as the Cu atoms in the bulk.) Additional calculations have been performed to study the likelihood of faceting by comparing surface energies of possible facet terminations. No overall significant reduction in energy with respect to planar {531} could be found for any of the tested combinations of facets, which is in agreement with the experimental findings.