Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)

The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional theory we show that this restriction is caused by kinetic hindering and that a dense O overlayer (Theta = 1) can be formed with a (1x1) periodicity. The structural and energetic properties of this new adsorbate phase are analyzed and discussed in view of attempts to bridge the so-called "pressure gap" in heterogeneous catalysis. It is argued that the identified system actuates the unusually high rate of oxidizing reactions at Ru surfaces under high oxygen pressure conditions.Comment: RevTeX, 6 pages, 3 figures, to appear in Phys. Rev. Let

The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics

The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30^o -N phases on the Ru(0001) surface are determined by analyzing low-energy electron diffraction (LEED) intensity data. For both phases, nitrogen occupies the threefold hcp site. The nitrogen sinks deeply into the top Ru layer resulting in a N-Ru interlayer distance of 1.05 AA and 1.10 AA in the (2x2) and the (sqrt(3)x sqrt(3))R30^o unit cell, respectively. This result is attributed to a strong N binding to the Ru surface (Ru--N bond length = 1.93 AA) in both phases as also evidenced by ab-initio calculations which revealed binding energies of 5.82 eV and 5.59 eV, respectively.Comment: 17 pages, 5 figures. Submitted to Chem. Phys. Lett. (October 10, 1996

Dimer bond geometry in D/Ge(100)-(2×1): A low-energy electron-diffraction structure analysis

The asymmetry of the Ge dimer in the (2×1) reconstruction of Ge(100) is removed upon adsorption of deuterium D. The R-factor analysis indicates a slight remaining asymmetry which is attributed to the coexistence of bare and D-covered dimers. The Ge-Ge bond length of 2.4(2) Å in the dimer does not change within the error limits when compared to the clean surface. The D atoms bond on top of the Ge atoms, exhibiting a Ge-D bond length of 1.6(2) Å

Initial growth of Mg films on Ru(0001): An efficient approximation scheme for the LEED analysis of incommensurate structures

The epitaxial growth of incommensurate Mg layers on a Ru(0001) surface is investigated in the coverage range from submonolayers to 3 ML by analyzing low-energy electron-diffraction LEED I(V) data. For the analysis of the 2-ML Mg film, we developed an efficient approximation scheme that allows the determination of mean interlayer spacings without employing the full unit cell. The Mg-Ru spacing is found to be 2.32±0.05 Å, regardless of the presence of further Mg layers above. The Mg-Mg layer spacing in the Mg bilayer is 5%, expanded with respect to the value of the bulk material, while this layer spacing is expanded by only 2.5% after completion of the third Mg layer. The ABAB... stacking sequence is established from the beginning of the film growth

Oxygen adsorption on the Ru (10 bar 1 0) surface: Anomalous coverage dependence

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory (DFT) calculation. In addition, the vibrational properties of these overlayers were studied by high-resolution electron loss spectroscopy. In both phases, oxygen occupies the threefold coordinated hcp site along the densely packed rows on an otherwise unreconstructed surface, i.e. the O atoms are attached to two atoms in the first Ru layer Ru(1) and to one Ru atom in the second layer Ru(2), forming zigzag chains along the troughs. While in the low-coverage c(2 times 4)-O phase, the bond lengths of O to Ru(1) and Ru(2) are 2.08 A and 2.03 A, respectively, corresponding bond lengths in the high-coverage (2 times 1)-2O phase are 2.01 A and 2.04 A (LEED). Although the adsorption energy decreases by 220 meV with O coverage (DFT calculations), we observe experimentally a shortening of the Ru(1)-O bond length with O coverage. This effect could not be reconciled with the present DFT-GGA calculations. The nu(Ru-O) stretch mode is found at 67 meV [c(2 times 4)-2O] and 64 meV [(2 times 1)pg-2O].Comment: 10 pages, figures are available as hardcopies on request by mailing [email protected], submitted to Phys. Rev. B (8. Aug. 97), other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Density functional study of the adsorption of K on the Ag(111) surface

Full-potential gradient corrected density functional calculations of the adsorption of potassium on the Ag(111) surface have been performed. The considered structures are Ag(111) (root 3 x root 3) R30degree-K and Ag(111) (2 x 2)-K. For the lower coverage, fcc, hcp and bridge site; and for the higher coverage all considered sites are practically degenerate. Substrate rumpling is most important for the top adsorption site. The bond length is found to be nearly identical for the two coverages, in agreement with recent experiments. Results from Mulliken populations, bond lengths, core level shifts and work functions consistently indicate a small charge transfer from the potassium atom to the substrate, which is slightly larger for the lower coverage.Comment: to appear in Phys Rev

Multilayer adsorption and desorption: Cs and Li on Ru(0001)

We use a multilayer lattice gas model for adsorption and desorption to analyze and simulate desorption data for Li and Cs on Ru(0001) extracting surface binding energies and lateral interactions. The latter are repulsive for the first layer and attractive for subsequent ones

Surface x-ray-diffraction study of the Rh(111)+(2×2)−3CO structure

We have studied the geometry of the high-coverage Rh(111)+(2×2)−3CO structure by surface x-ray diffraction. Analysis of the in-plane data set reveals three evenly separated CO molecules per (2×2) unit cell. The evaluation of the crystal truncation rods shows that one CO molecule resides in an on-top site while the other two CO molecules occupy hollow sites. The intensity modulations of the out-of-plane fractional order rods provide geometrical information about distances between the C and O atoms and on the buckling of the CO overlayer