|Publisher DOI:||10.1063/1.5017959||Title:||A first principles study on the electronic origins of silver segregation at the Ag-Au (111) surface||Language:||English||Authors:||Hoppe, Sandra
|Issue Date:||21-Dec-2017||Source:||Journal of Applied Physics 23 (122) : 235303 (2017-12-21)||Journal or Series Name:||Journal of applied physics||Abstract (english):||The special electronic structure of gold gives rise to many interesting phenomena, such as its color. The surface segregation of the silver-gold system has been the subject of numerous experimental and theoretical studies, yielding conflicting results ranging from strong Ag surface enrichment to Au surface segregation. Via a combined approach of density functional theory (DFT) and statistical physics, we have analyzed the segregation at the Ag-Au (111) surface with different Ag bulk concentrations. Interestingly, we observe a moderate Au surface segregation, which is due to a charge transfer from the less electronegative Ag to Au. Canonical Monte Carlo simulations suggest that the calculated concentration profile with a Au-enriched surface layer remains stable up to higher temperatures. However, the presence of adsorbed oxygen reverses the segregation behavior and leads to strong Ag enrichment of the surface layer.||URI:||http://hdl.handle.net/11420/3381||ISSN:||0021-8979||Institute:||Keramische Hochleistungswerkstoffe M-9||Type:||(wissenschaftlicher) Artikel|
|Appears in Collections:||Publications without fulltext|
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