Core-Loch-Abschirmung in chemisorbierten Systemen

本文采用从头算单粒子绿色函数（GF）方法研究了吸附在d-金属固体表面上的小分子的核电离物理。基于单金属原子方法和对大团簇的初步计算，我们已经发现并分析了核心电离吸附物的一些有趣性质。...为了证实发现的结果，并进一步确定在光谱中的固态效应，有必要研究包含几个金属原子的簇。...将考虑两种不同的金属基底（Ni和Pd）和两种不同的分子（CO和N2）。这将使我们能够研究物理的吸附质核心电离不仅为不同的配位的分子的金属原子，但也为不同的吸附强度。通过对不同吸附条件下吸附质核心电离的比较研究，将有助于我们深入了解20多年来一直在文献中讨论的吸附质核心-空穴屏蔽问题。从理论上研究了实验观察到的芯电离谱的带形与分子在金属表面上的吸附位置的关系。...

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. ...