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Comparative study of Ag, Au, Pd, and Pt adsorption on Mo and Ta(112) surfaces

Comparative study of Ag, Au, Pd, and Pt adsorption on Mo and Ta(112) surfaces,10.1103/PhysRevB.74.235429,Physical Review B,A. Kiejna

Comparative study of Ag, Au, Pd, and Pt adsorption on Mo and Ta(112) surfaces  
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The structural, energetic, and electronic properties of low-coverage phases of Ag, Au, Pd, and Pt atoms adsorbed on the (112) surface of Mo and Ta are investigated from first principles. On Mo(112) the binding energy of adatoms increases with coverage (for dimers, linear trimers, and infinite chains) which means the prevalence of attractive interactions between adatoms in the same trough and their clustering. This is at variance from the behavior on the Ta surface where the binding per adatom in dimers or trimers is decreasing or not altered compared to a single atom adsorption. Consequently, on Mo(112) adatom chains form in the furrows as experimentally observed, whereas on Ta(112) the adatoms are more likely to form a scattered, random pattern. Pd and Pt adsorbates are predicted to mix and alloy with Ta(112) atoms.
Journal: Physical Review B - PHYS REV B , vol. 74, no. 23, 2006
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