Determination of the Geometry of the Reconstructed Au(110) Surface with First Principles Total-Energy Calculations

Abstract

Using first principles total-energy calculations we have determined the equilibrium geometry of the (1 × 2) reconstructed Au(110) surface. Our results indicate an inward relaxation of the top layer supporting the conclusions from LEED and ion scattering experiments.

Experimental evidence for kinetically determined intermixed Volmer-Weber growth in thin-film deposition of Au on Ag(110)

“…50 As concerns the growth of Au on Ag͑110͒, it compares well with the 6.3Ϯ0.3% Au-Au relaxation found by Fenter and Gustafsson assuming a Au-bilayer growth model, thus a structure very different from our situation. 19 However, as was demonstrated by Rousset et al 20 the MEIS data of Ref.…”

Charge induced (1×3) reconstruction of the Au(110) surface: An x-ray scattering study

“…We find that the top and second layers contract by 16% and 7%, respectively, relative to the undistorted bulk layers, and that the third layer buckles [9] by 3.2%. This is close to the 18% contraction measured for the (1x2) structure in vacuum [7] and to firstprinciples calculations [17]. These same calculations have been extended to the (1x3) reconstruction and the contraction is close to 20% [17].…”

Comment on “Cs-Induced Relaxation of the Cu(110) Surface”

“…Experimentally, the more close packed surfaces are found to have smaller contractions than the Cu(110) surface, and this is reproduced both by the DFT calculations and the simpler EMT and EAM calculations. The missing row ͑1 3 2͒ Au(110) surface has a much larger contraction and this is again reproduced by DFT calculations [4] and the simple EMT. The large relaxations here are not a property of the missing row reconstruction, but primarily a material specific property.…”

“…Schuster and Robinson speculate that polarization effects related to Smoluchowski smoothing play an essential role for the interlayer spacings and assert that simple methods like the effective medium theory (EMT) [2] or embedded atom method (EAM) [3] are incapable of giving a qualitatively reasonable description of the Cs-covered Cu(110) surface. Schuster and Robinson provide no experimental evidence for the polarization effects but try to argue based on the large relaxation calculated [4] for the clean ͑1 3 2͒ missing row (MR) reconstructed Au(110) surface with density functional theory (DFT) within the local density approximation (LDA).…”