Abstract
The site dependence and degree of localization of the total densityof unoccupied states around various atoms inside a finite clusterare investigated, with the aim of exploring the potential of thiskind of analysis for understanding some trends in calculated x-rayabsorption near-edge-structure (XANES) spectra. The local densityof states (DOS) around atoms at the surface of a cluster is inprinciple quite similar to the DOS around atoms in its interior; theonly difference is that the heights of the peaks in the DOS are muchsmaller around the surface atoms than around the bulk ones. Theproximity of a surface has a lesser effect on the DOS aroundsubsurface atoms than the presence of a large number of other atomsin the bulk region of a large cluster. The fine structure in theexcess density of states, evaluated via the Lloyd formula, is almostexclusively generated inside the cluster under study. Analysing thelocal DOS increases our understanding of distinct peculiarities inthe cluster-size effect in XANES spectra in some cases.
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