Ru（0001）上O和H诱导的表面芯能级移动：加和规则的普遍性
O- and H- induced surface core level shifts on Ru(0001): Prevalence of the additivity rule
摘要：
在以前的工作吸附诱导的表面芯能级位移（SCLS），O原子吸附在Rh（111）和Ru（0001）所造成的影响被发现是加性的：第一层Ru原子的测量位移线性依赖于直接配位的O原子的数量。密度泛函理论的计算定量地再现了这种效应，允许分离的初始和最终状态的贡献，并提供了一个大致恒定的电荷转移每个O原子方面的解释。我们现在已经对含有O和H原子的三个明确定义的吸附物和共吸附物层进行了类似的测量和计算：（1 x 1）-H、（2 x 2）-（O+H）和（2 x 2）-（O+3 H）在Ru（0001）上。由于H是稳定的fcc网站在前两个结构和hcp网站在后者中，这使我们不仅能够研究覆盖率和共吸附对吸附物诱导的SCLS的影响，但也对类似的吸附位点的敏感性。显着良好的协议之间获得的能量和几何形状的层，以及各方面的SCLS值的实验和计算。相邻吸附物诱导的SCLS的加和性被发现占上风，即使对于共吸附物结构。虽然这证实了所建议的使用SCLS作为指纹的吸附物配置，其灵敏度进一步证明了明确确定的H吸附在fcc或hcp中空网站的轻微不同的位移。
英文摘要：
In previous work on adsorbate-induced surface core level shifts (SCLSs), the effects caused by O atom adsorption on Rh(111) and Ru(0001) were found to be additive: the measured shifts for first layer Ru atoms depended linearly on the number of directly coordinated O atoms. Density-functional theory calculations quantitatively reproduced this effect, allowed separation of initial and final state contributions, and provided an explanation in terms of a roughly constant charge transfer per O atom. We have now conducted similar measurements and calculations for three well-defined adsorbate and coadsorbate layers containing O and H atoms: (1 x 1)-H, (2 x 2)-(O+H), and (2 x 2)-(O+3H) on Ru(0001). As H is stabilized in fcc sites in the prior two structures and in hcp sites in the latter, this enables us to not only study coverage and coadsorption effects on the adsorbate-induced SCLSs, but also the sensitivity to similar adsorption sites. Remarkably good agreement is obtained between experiment and calculations for the energies and geometries of the layers, as well as for all aspects of the SCLS values. The additivity of the next-neighbor adsorbate-induced SCLSs is found to prevail even for the coadsorbate structures. While this confirms the suggested use of SCLSs as fingerprints of the adsorbate configuration, their sensitivity is further demonstrated by the slightly different shifts unambiguously determined for H adsorption in either fcc or hcp hollow sites.
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