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A first principles study on the electronic origins of silver segregation at the Ag-Au (111) surface.
- Source :
-
Journal of Applied Physics . 2017, Vol. 122 Issue 23, p235303-1-235303-9. 9p. - Publication Year :
- 2017
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ELECTRONICS
*MONTE Carlo method
*TEMPERATURE
*OXYGEN
*PHYSICS
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 122
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 126931969
- Full Text :
- https://doi.org/10.1063/1.5017959