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![[Figure 1]](fh5369fig1mag.jpg)
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Figure 1
(a) Comparison of the experimental XANES spectrum at the Cu K-edge in CuO (circles) and the theoretical spectra computed by using a complex Hedin–Lundqvist ECP and different convolution parameter: ΓC = 1.5 eV (green, open circles), 1.84 eV (blue, dashed line) and without convolution (red, dotted line). (b) Comparison of the computed XANES spectra calculated by using a complex Hedin–Lundqvist ECP for different cluster sizes: 51 atoms (red, solid line), 93 atoms (blue, open circles) and 135 atoms (green, dashed line). Spectra are shown without convolution for the sake of clarity. In the inset the computation performed for the 51 atoms cluster by using different overlapping factors (see text for details) is shown: 1% (green, dotted line), 10% (red, solid line) and 20% (blue, dashed line). Colour versions of the figures are available in the online version of the paper. |
![[Figure 1]](fh5369fig1.jpg)
 | JOURNAL OF SYNCHROTRON RADIATION |
ISSN: 1600-5775
