Electronic structure of the Si (111) reconstructed surface in the vacancy model

The self-consistent pseudopotential method is applied to the Si (111) 7 × 7 reconstructed surface in the vacancy model with a simplified $\text{3}\text{×}\text{3}$ superlattice structure. Numerical results with and without relaxation of surface atoms are presented. It is concluded that the relaxation, if any, is to be much smaller than the atomic distance to explain the photoemission spectrum of the 7 × 7 surface. The importance of the many-body effect is suggested in the photoemission process associated with the dangling bond surface states of Si.     

Model band structure of reconstructed (111) 2 × 1 surface of silicon

We have computed the electronic band structure for a model of the 2 × 1-reconstructed (111) surface of Si, based on 2 two-dimensional net of dangling bonds. A pairing of surface atoms is assumed, involving a displacement and a tilting of the dangling bonds towards each other. The energy gap that separates the two bands of surface states obtained increases with the degree of reconstruction, which is taken as a parameter. Experimental data, particularly surface optical absorption, find a satisfactory explanation in terms of this calculation, which indicates in Si (111) 2 × 1 a shift of the surface atoms by about 8% of their ideal distance.     

Atomic Structure and Cohesion Energy of ZnSe and CdSe Clusters

Physics of the Solid State - The first-principle calculations of the atomic and electronic structures of fullerene-like ZnnSen and CdnSen have been carried out for n = 12, 36, 48, and 60. A model...     

Atomic structure of the polar NiO(111)- p(2x2) surface

Using grazing-incidence x-ray diffraction, the p(2x2) surface structures of the single crystal NiO(111) and a 5 monolayer thick NiO(111) film on Au(111) were both shown to exhibit locally the theoretically predicted octopolar reconstruction, with some important differences. The single crystal exhibits a single Ni termination with double steps. The thin film exhibits both possible terminations (O and Ni) and single steps. These surfaces were found to be nonreactive with respect to hydroxylation.     

UHV transmission electron microscopy on the reconstructed surface of (111) gold: I. General features

The reconstructed surface structure of (111) gold was studied by ultra-high vacuum transmission electron microscopy and diffraction and the results are described in this series of papers. In part I the observed fringes spaced about 6.3 nm in the images of (111) gold platelets grown on molybdenite, magnesium oxide and graphite are shown to be due to a reconstructed surface structure of unidirectional shrinkage of the surface layer by about 4% along one of the 〈1$\text{1}$0〉 directions on the (111) surface. The shrinkage of the surface layer of the same amount from the bulk lattice was found to take place on gold crystals of different lattice parameters, which were formed by pseudomorphic overgrowth of gold on gold containing various amounts of palladium and indium. Evidence is given for the fact that the shrinkage is not uniform and the observed fringes are not simple interference fringes between the shrunk surface layer and the underlying bulk lattice. At high temperatures the structure first transforms gradually and reversibly to an isotropically shrunk one, and finally the reconstruction disappears above about 900°C.     

An analysis of the structure of the iridium (111) surface by low-energy electron diffraction

Elastic low-energy electron diffraction (LEED) intensity versus voltage (I-V) measurements for the clean Ir(111) surface have been obtained. Seven specular I-V spectra were measured from 15 to 975 eV at incident angles from 7° to 62.5° relative to the surface normal. The outermost atomic layer spacing of the unreconstructed Ir(111) surface was determined both by the convolution-transform method we have presented previously (including certain convenient modifications) and by dynamical calculations. Results from the analysis of the I-V spectra by the convolution-transform method indicate that the outermost Ir(111) layer spacing is either unrelaxed or contracts by 4% of its bulk value depending upon whether the θ=7° data or the θ = 25° data are used. In agreement with this, the dynamical calculations show that the outermost Ir(111) layer spacing contracts by 2.5± 5% and, in addition, that the registry of the first layer of the crystal surface is not shifted, maintaining the fcc structure.     

Electronic structure of the Cu(111) surface

Self-consistent electronic structure calculations are reported on bulk Cu, and 3- and 5-layer Cu films. These yield a size insensitive work function, φ = 5.0±.1 eV, and a surface energy of 0.75 eV, in agreement with experiment. Good size convergence of the film potential permits the construction of a self-consistent potential for an 11-layer Cu(111) film, whose spectral properties we studied. A prominent p-like surface band was found within 0.1 eV of experiment, serving as a check on the surface potential.     

Oxygen adsorption on Ge(111) surface: I. Atomic clean surface

Oxygen adsorption on a clean Ge(111) surface has been studied in the temperature range 300–560 K by means of Auger electron spectroscopy (AES), thermal desorption (TD), work function (WF) measurements, and electron energy loss spectroscopy (ELS). The adsorption and WF kinetics at 300 K exhibit a shape different from those observed at higher adsorption temperatures. At 300 K oxygen only removes the empty dangling bond surface state, whereas at higher temperature new loss transitions involving chemically shifted Ge 3d core levels appear. The findings imply that at 300 K only a chemisorption oxygen state exists on the Ge(111) surface whereas the formation of an oxide phase requires higher temperatures. The shapes of the TD curves show that the desorption of GeO follows $\text{1}\text{2}$ order desorption kinetics.     

Nonstoichiometry of ZnSe and CdSe

The variation of the composition of CdSe and ZnSe with varying Cd, Zn or Se pressures at temperatures up to 1400 K was measured with an all-silica Bourdon gauge mounted in an autoclave. The results are evaluated in terms of nonstoichiometry. The metal excess is below detectability for ZnSe, but can be described with a $\text{1}\text{3}$ power dependence of the Cd pressure above CdSe, in reasonable quantitative agreement with literature data derived from Hall-effect measurements. Although excess selenium could also be found in both materials, this is interpreted as being a surface rather than a bulk effect.     

Atomic structure of the scandium (0001) surface

The atomic structure of the scandium (0001) surface has been determined through a lowenergy-electron-diffraction analysis. Intensity profiles calculated on the basis of different structural models corresponding to different terminations of the bulk structure were compared to the experimental data. The comparison showed that the surface of scandium terminated in hep stacking and that the outermost layer spacing is 2.59 ± 0.02 Å corresponding to a ～2% contraction with respect to the bulk spacing (2.64 Å).     

Temperature dependence of surface electronic structure of Si(111) surface

Temperature dependence of angle-resolved ultraviolet photoelectron spectra has been obtained for Si(111) surfaces starting with a thermally quenched “1 × 1” surface and ending with a high temperature “1 × 1” surface. it has been found that the surface state at 0.8 eV below the Fermi level exhibits degradation with the increase in temperature, which explains the difference of surface electronic structures between a quenched “1 × 1” surface and a high temperature “1 × 1” surface. Electron correlation effect in a dangling-bond derived surface state is postulated as a cause for the phenomenon.     

Electronic states and electron-phonon coupling at the 2×1 reconstructed Si(111) surface

The electronic structure of Si(111)-2x1 is studied selfconsistently for several values of the reconstruction parameters within Haneman's model. The derivatives of the dangling-bond bands with respect to the surface atom displacements are calculated and the surface electron-phonon coupling is estimated.