O adsorption and incipient oxidation of the Mg(0001) surface

First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the topmost Mg layer in tetrahedral sites. At higher oxygen-load the binding in on-surface sites is increased but at one monolayer coverage the on-surface binding is still about 60 meV weaker than for subsurface sites. The subsurface octahedral sites are found to be unfavorable compared to subsurface tetrahedral sites and to on-surface sites. At higher coverages oxygen adsorbs both under the surface and up. Our calculations predict island formation and clustering of incorporated and adsorbed oxygen in agreement with previous calculations. The calculated configurations are compared with the angle-scanned x-ray photoelectron diffraction experiment to determine the geometrical structure of the oxidized Mg(0001) surface.Comment: 10 pages, 5 figure

Calibration of the length of a chain of single gold atoms

Using a scanning tunneling microscope or mechanically controllable break junctions it has been shown that it is possible to control the formation of a wire made of single gold atoms. In these experiments an interatomic distance between atoms in the chain of ~3.6 Angstrom was reported which is not consistent with recent theoretical calculations. Here, using precise calibration procedures for both techniques, we measure length of the atomic chains. Based on the distance between the peaks observed in the chain length histogram we find the mean value of the inter-atomic distance before chain rupture to be 2.6 +/- 0.2 A . This value agrees with the theoretical calculations for the bond length. The discrepancy with the previous experimental measurements was due to the presence of He gas, that was used to promote the thermal contact, and which affects the value of the work function that is commonly used to calibrate distances in scanning tunnelling microscopy and mechanically controllable break junctions at low temperatures.Comment: 6 pages, 6 figure