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Extended Hückel, density functional (DF) and Hartree–Fock (HF) calculations are performed to investigate the catalytic properties of pure Pt and mixed Pt/Fe nanoclusters. The metallic aggregates are modelled in terms of a single atom, a cuboctahedral 13-atom or a truncated octahedral 201-atom structure, made of pure platinum or alloyed with iron. Their interaction is considered with typical unsaturated...
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