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Ô­ÎÄ£ºThe Brillouin zone was described using a Monkhorst-Pack scheme of special k-points to obtain a general convergence criteria of 5 ¡Á 10-3 eV for energies and 0.01 Å for structural variations between two different k-point grids.
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Ô­ÎÄ£ºBand diagrams and DOS analysis were obtained by fixing the Wigner-Seitz radius (rWIGS) for the support during integration over the number of electrons and then by setting rWIGS for the adsorbates within the radii of tangential
spheres. This method allowed the accurate assignment of relevant atomic orbital attributions to a particular projected DOS peak.
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ÎÊÌâ3£ºThe number of k-points used to describe the irreducible portion of the Brillouin zone was 12 (M&P mesh of 9 ¡Á 9 ¡Á 1).
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