Theoretical study of oxygen chemisorption on (111) and (100) silicon surfaces

The chemisorption of atomic oxygen on (111) and (100) silicon surfaces has been studied by the MNDO method using a cluster approach. The results show that, for both surfaces, chemisorption occurs preferentially on bridge positions, but chemisorption on top positions can play a significant role especially for the (111) surface.     

On the interaction of halogen atoms with (111) and (100) surfaces of silicon

The chemisorption of F, Cl, Br, and I atoms on the (111) and (100) surfaces of silicon has been studied by the MNDO method and using clusters of Si atoms to simulate the substrate. In the case of the adducts F-Si₄H₉ and Cl-Si₄H₉ the MNDO results are in close agreement with previous ab-initio ones concerning both the equilibrium distances and the chemisorption energies. For all the cases considered, the binding energy decreases in the order F>Cl>Br>I. The most stabel adduct is always obtained upon chemisorption at the bridge position on the (100) surface. Chemisorption at on-top positions leads to slightly less stabel adducts and is nearly isoenergetic on (100) and (111) surfaces. All the results are essentially insensitive to the dimensions of the clusters used to simulate the substrate.     

Pre-roughening dynamics on Si(100) stepped surfaces: a study by molecular dynamics

The thermal evolution of steps on Si(100) is well studied and experiment indicates that at temperatures below the roughening transition (i.e. T? 1000 K) the displacements of atoms at the step-edge are the basic factor of this evolution. However the evaluation of the nature and participants of these displacements is beyond experimental observations and a theoretical approach is therefore needed. The problem addressed by this study is the identification of the properties of atomic motions of step-edge atoms and this investigation is performed applying an isothermal Molecular Dynamics simulation method to simple stepped configurations on Si(100). The calculations describe the functional dependence of the motions of step-edge atoms on the step type, size and temperature and on the nature of the interatomic forces. Possible mechanisms of kink formations are suggested. Received 15 February 2002 Published online 13 August 2002     

Pyridine chemisorption on silicon and germanium (111) surfaces

The chemisorption of pyridine molecules on cleaved Si(111) and Ge(111) surfaces was investigated by ultraviolet photoemission spectroscopy with synchrotron radiation. Evidence was found that the chemisorption process strongly affects all the three highest occupied molecular levels, i.e. the n-level and the two π-levels la₂ and 2b₂. This result was used to rule out a chemisorption geometry with the aromatic ring parallel to the surface. In the most likely chemisorption geometry the ring is tilted with respect to the substrate and the n-orbital plays a leading role in the formation of chemisorption bonds.     

Segregation of tin on (111) and (100) surfaces of copper

Surface segregation of Sn in Cu is measured at (111) and (100) surfaces by means of AES and LEED. In the case of at temperature measurements and no cosegregation of impurities occurring, equilibrium segregation is accomplished for Sn bulk concentrations between 40 and 4300 at ppm and temperatures of 800 to 1230 K. The maximum segregation level of Sn corresponds to a (√3 × √3)R30° structure for the (111) surface and a p(2 × 2) structure for the (100) surface. For theoretical analysis, the Langmuir-McLean equation has to be modified. No difference in segregation enthalpies for both surface orientations is found within the experimental error. The mean segregation enthalpy is determined to ΔH = ?(53 ± 5) kJ/g-atom.     

Electronic properties of TiC(100) and polar TiC(111) surfaces

The energy bands of films of TiC have been calculated using the linear-combination-of-atomic-orbitals method with parameters obtained by a fit to the bulk band structure. The Madelung potentials and charge redistribution have been determined self-consistently. For the neutral TiC(100) surface, the density of states (DOS) is similar to that of the bulk. For the non-neutral Ti-covered TiC(111) surface, Ti 3d-derived surface states appear around the Fermi energy E_F. The long-range electric field produced by the polar surfaces is screened by the charge redistribution, and the polar surfaces are stabilized. Characteristic features of TiC(111) compared to other surfaces of TiC are attributed to the high surface DOS at E_F.     

Depth profiling of melting and metallization in Si(111) and Si(001) surfaces

An original approach for measuring the depth profile of melting and metallization of the Si(111) and Si(001) surfaces is proposed and applied. The different probing depths of the Auger electron and electron energy loss (EELS) spectroscopies are exploited to study the number of molten and metallic layers within 5-30 ? from the surface up to about 1650 K. Melting is limited to 3 atomic layers in Si(001) in the range 1400-1650 K while the number of molten layers grows much faster (5 layers at about 1500 K) in Si(111) as also indicated by the L(3)-edge shift observed by EELS. The relationship between melting and metallization is briefly discussed.     

Electronic structure of graphene on Ni(111) and Ni(100) surfaces

Physics of the Solid State - A comparative investigation of graphene prepared by cracking of propylene (C3H6) on nickel surfaces with different orientations, Ni(111) and Ni(100), has been carried...     

The adsorption of oxygen on silicon (111) surfaces. II

At a wavelength of 546 nm the change of the ellipsometric angles δΔ (relative phase change) and δψ (relative amplitude change) has been studied on clean cleaved silicon (111) surfaces during adsorption of oxygen. δψ increases linearly with exposure up to a saturation value. The saturation dose, i.e. also the sticking coefficient for the corresponding process depends exponentially on the mean step density of the surface. δΔ is nearly independent of step density. The interpretation in terms of a macroscopic theory (Drude model) gives evidence of two adsorption processes, the formation of a monolayer of oxygen controlled by step density and a subsequent further oxidation process.     

Pulsed laser deposition of praseodymium oxide films on silicon(100)

In this study, pulsed laser deposition (PLD) was used to deposit thin films of high-k dielectric praseodymium oxide on silicon(100). Photoluminescence spectroscopy (PL) shows the possibility of activating crystal defects in the Si substrate during the PLD process. Capacitance-Voltage (C–V) measurements yield an average dielectric constant of k=33 for Pr_xO_y films of different thicknesses. The leakage current is orders of magnitude lower than for SiO₂. PACS 77.55; 81.15.Fg     

UHV-SEM observations of cleaning process and step formation on silicon (111) surfaces by annealing

The cleaning process and step formation by high temperature annealing up to 1250°C on the Si(111) surface are observed by an ultra-high-vacuum scanning electron microscope (UHV-SEM). The clean surface is composed of alternate planes of terraces and step bands with widths of several μm and 1 μm, respectively, in the 〈1?1?2〉 direction. Both planes are inclined by about 10° to each other. The surface steps are not only monolayer steps, but also higher steps comprising several monolayers. Monolayer steps join to form a high step, and 70–80 steps of several monolayers high form a step band by bunching in an average distance of several hundred A toward the 〈1?10〉 direction. The step structure depends on the annealing temperature and on the angle at which the cutting plane is off from the exact 〈111〉 orientation. In several studies of high energy reflection electron microscopy under small grazing angle incidence monolayer steps were observed on the terrace, but no rough structures like the step bands and high steps could be discerned. The step structure observed by the present experiment is compared with those observed by previous workers.     

Relaxation and electronic states of Au(100), (110) and (111) surfaces

Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z-axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.     

Grafting of 1-alkynes to hydrogen-terminated (100)silicon surfaces

Hydrogen-terminated, atomically flat, 1×1 (un)reconstructed, (100)-oriented, silicon surfaces have been functionalized with 1-octyne and then studied via X-ray photoelectron spectroscopy. The C 1s signal shows that the addition of the hydrocarbon chain occurs through the formation of environmentally stable Si-C bonds, in agreement with hydrosilation as the major grafting route. PACS 82.65.+r; 68.39.-p; 73.20.-r; 79.60.Jv