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Issue 20, 2012
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O2 induced Cu surface segregation in Au–Cu alloys studied by angle resolved XPS and DFT modelling

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Abstract

Surface segregation effects on polycrystalline Au–Cu alloys (Au0.80Cu0.20, Au0.85Cu0.15 and Au0.90Cu0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of −0.37 eV atom−1. Surface enrichment with Cu was observed after exposure to O2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of −1.80 eV atom−1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.

Graphical abstract: O2 induced Cu surface segregation in Au–Cu alloys studied by angle resolved XPS and DFT modelling

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Publication details

The article was received on 23 Feb 2012, accepted on 28 Mar 2012 and first published on 29 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40565B
Citation: Phys. Chem. Chem. Phys., 2012,14, 7448-7455
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    O2 induced Cu surface segregation in Au–Cu alloys studied by angle resolved XPS and DFT modelling

    E. Völker, F. J. Williams, E. J. Calvo, T. Jacob and D. J. Schiffrin, Phys. Chem. Chem. Phys., 2012, 14, 7448
    DOI: 10.1039/C2CP40565B

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