O Sipr 2001 J. Phys.: Condens. Matter 13 4291 doi:10.1088/0953-8984/13/19/309
O Sipr
Show affiliationsThe site dependence and degree of localization of the total density of unoccupied states around various atoms inside a finite cluster are investigated, with the aim of exploring the potential of this kind of analysis for understanding some trends in calculated x-ray absorption near-edge-structure (XANES) spectra. The local density of states (DOS) around atoms at the surface of a cluster is in principle quite similar to the DOS around atoms in its interior; the only difference is that the heights of the peaks in the DOS are much smaller around the surface atoms than around the bulk ones. The proximity of a surface has a lesser effect on the DOS around subsurface atoms than the presence of a large number of other atoms in the bulk region of a large cluster. The fine structure in the excess density of states, evaluated via the Lloyd formula, is almost exclusively generated inside the cluster under study. Analysing the local DOS increases our understanding of distinct peculiarities in the cluster-size effect in XANES spectra in some cases.
73.20.At Surface states, band structure, electron density of states
68.35.B- Structure of clean surfaces (and surface reconstruction)
Issue 19 (14 May 2001)
Received 22 November 2000, in final form 20 March 2001
O Sipr 2001 J. Phys.: Condens. Matter 13 4291
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