401. LEEDI–Vand DFT structure determination of the (\surd 3\times \surd 3)\mathrm {R}30^{\circ } Pb–Ag(111) surface alloy
- Author
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Katariina Pussi, M. Lahti, A. Matilainen, I.M. McLeod, Vinod R. Dhanak, and K H L Zhang
- Subjects
Superstructure ,Range (particle radiation) ,Chemistry ,Alloy ,engineering.material ,Condensed Matter Physics ,Crystallography ,Electron diffraction ,Atom ,Monolayer ,engineering ,General Materials Science ,Density functional theory ,Deposition (law) - Abstract
The deposition of 1/3 of a monolayer of Pb on Ag(111) leads to the formation of PbAg(2) surface alloy with a long range ordered (√3 × √3)R30° superstructure. A detailed analysis of this structure using low-energy electron diffraction (LEED) I-V measurements together with density functional theory (DFT) calculations is presented. We find strong correlation between experimental and calculated LEED I-V data, with the fit between the two data sets having a Pendry's reliability factor of 0.21. The Pb atom is found to replace one top layer Ag atom in each unit cell, forming a substitutional PbAg(2) surface alloy, as expected, with the Pb atoms residing approximately 0.4 A above the Ag atoms due to their size difference. DFT calculations are in good agreement with the LEED results.
- Published
- 2011
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