Amsterdam density functional cluster calculations

FIGURE 8.1 Schematics of (a) Ag slab and (b) Agis cluster used in DACAPO and Amsterdam Density Functional (ADF) calculations, respectively. Numbers are shown on the Ag atoms in (b) to indicate precisely which Ag atoms are substituted with other metals in remaining figures and tables. 

Both periodic slabs and finite clusters were employed in our DFT calculations. DACAPO (with the new ASE2 python interface) [21] and Amsterdam Density Functional (ADF) [22-24] packages were used for the slab and cluster calculations, respectively. Details of the calculations are presented below. 

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