Core-Loch-Abschirmung in chemisorbierten Systemen

本文将采用一种超越单金属原子簇方法的abab -initio单粒子格林函数（GF）方法，研究吸附在d-金属固体表面的小分子核电离的物理性质。在我们的项目中，基于单金属原子方法和对更大簇. ...的初步计算，已经发现和分析了核心电离吸附物的几个有趣的性质为了证实发现的结果，并进一步确定光谱中的固态效应，有必要研究含有几个金属原子的团簇. ...将考虑两种不同的金属底物（Ni和Pd）和两种不同的分子（CO和N2）。这将使我们不仅可以研究金属原子分子的不同配位，而且可以研究不同吸附强度的吸附核电离的物理性质。通过对不同吸附条件下吸附质岩心电离的比较研究，我们可以对文献中讨论了20多年的吸附质岩心孔筛选问题有更深入的了解。实验观察到的核电离光谱的条带形状与分子在金属表面的吸附位置的依赖关系将在理论上进行研究. ...

The physics of core ionization of small molecules adsorbed on d-metal solid surfaces will be studied by means of an ab-initio one-particle Green's function (GF) method beyond the single metal atom cluster approach. Several interesting properties of core ionized adsorbates have already been found and analyzed in our project based on the single metal atom approach and preliminary computations on larger clusters. ... To substantiate the results found and to further identify solid state effects in the spectra it is necessary to study clusters containing several metal atoms. ... Two different metal substrates (Ni and Pd) and two different molecules (CO and N2) will be considered. This will allow us to study the physics of the adsorbate core ionization not only for different coordinations of the molecules by the metal atoms but also for different strengths of adsorption. A comparative study of the adsorbate core ionization at different adsorption situations will allow us to get a deep insight into the problem of core-hole screening in adsorbates which has been discussed in the literature for more than 20 years. The experimentally observed dependence of the bandshape of core-ionization spectra on the adsorption site of the molecule on the metal surface will be investigated theoretically. ...