Structure of the c(2x2)-Br/Pt(110) surface -: art. no. 165408
Structure of the c(2x2)-Br/Pt(110) surface -: art. no. 165408
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DOI：
10.1103/physrevb.65.165408
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发表时间：
2002-04-15
影响因子：
3.7
通讯作者：
Bertel, E
中科院分区：
文献类型：
--
作者：
Blum, V;Hammer, L;Bertel, E
我们提出了一个详细的调查的c（2x2）-Br/Pt（110）吸附层结构的补充分析的（1x 2）缺失行（MR）结构的清洁Pt（110）表面。定量低能电子衍射分析和第一性原理计算在这两种情况下令人印象深刻的协议。以前所未有的精度确定清洁表面重建。对于吸附物，分析检索一个简单的Br-吸附层结构，Br原子驻留在每隔一个短桥位置上的紧密堆积的Pt行与MR重建解除。Br-Pt键长L=2.47埃，几乎等于原子半径之和。在吸附物下面的衬底表现出第一层间距的收缩，其相当于未重构的清洁表面所计算的收缩的一半。
We present a detailed investigation of the c(2x2)-Br/Pt(110) adlayer structure supplemented by the analysis of the (1x2) missing-row (MR) structure of the clean Pt(110) surface. Quantitative low energy electron diffraction analyses and first-principles calculations are in impressive agreement in both cases. The clean surface reconstruction is determined with unprecedented accuracy. For the adsorbate, the analysis retrieves a simple Br-adlayer structure with the Br atoms residing in every second short bridge position on the close-packed Pt rows with the MR reconstruction lifted. The Br-Pt bond length L=2.47 Angstrom is almost equal to the sum of the atomic radii. The substrate below the adsorbate exhibits a contraction of the first layer spacing which amounts to half of that calculated for an unreconstructed clean surface.