Calculation of the structural energy of the unreconstructed and (1 × 2) reconstructed Pt(110) surface

Describing the binding energy of both d and s valence electrons within the LCAO formalism, and by including repulsive Born-Mayer type interactions, we study the structural stability of the reconstructed and unreconstructed Pt(110) surfaces. Our main result is that amongst the various models for the (1 × 2) reconstruction the “Bonzel-Ferrer” model is unfavoured, while the “missing-row” model seems to be energetically degenerate with the unreconstructed surface. Our calculation predicts also a small surface concentration, which, however, has only a minor effect on the total energy of the system.     

(111) facets as the origin of reconstructed Au(110) surfaces

The Au(110) surface has been investigated by scanning tunneling microscopy. The reconstructed surface consists of long ribbons of narrow (111) facets along the [1$\text{1}$0] direction with maximum three free rows. Two-row facets give rise to the 1 × 2 reconstruction of the missing-row type, while three-row facets account for the 1 × 3 reconstruction. Disorder arises from locally random sequences of the two facets.     

First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(1 1 0) surfaces

First-principles calculations have been performed to investigate the adsorption of oxygen on unreconstructed and reconstructed Ni(1 1 0) surfaces. The energetics, structural, electronic and magnetic properties are given in detail. For oxygen adsorption on unreconstructed surface, (n×1)(n=2,3) substrate with oxygen atom on short-bridge site is found to be the most stable adsorption configuration. Whereas energetically most favorable adsorption phase of reconstructed surface is p(n×1) substrate with oxygen atom located at long-bridge site. Our calculations suggest that the surface reconstruction is induced by the oxygen adsorption. We also find there are redistributions of electronic structure and electron transfer from the substrate to adsorbate. Our calculations also indicate surface magnetic moment is enhanced on clean surfaces and oxygen atoms are magnetized weakly after oxygen adsorption. Interestingly, adsorption on unreconstructed surface does not change surface magnetic moment. However, adsorbate leads to reduction of surface magnetic moment in reconstructed system remarkably.     

Substrate tuned reconstructed polymerization of naphthalocyanine on Ag(110)

The linkage structures between monomers make great influence on the properties of polymers.The synthesis of some special linkage structures can be challenging,which is often overcome by employing special reaction conditions.Here,we build dihydropentalene linkage in poly-naphthalocyanine on Ag(110)surface.Scanning tunneling microscopy(STM)and non-contact atomic force microscopy(nc-AFM)measurements confirm the dihydropentalene linkage structure and a possible formation path with reconstruction steps is proposed.The controlled experiment on Ag(100)surface shows no dihydropentalene structures formed,which indicates the grooved substrate is necessary for the reconstruction.This work provides insights into the surface restricted reactions that can yield special structures in organic polymers.     

Energetics of oxygen embedment into unreconstructed and reconstructed Cu(1 0 0) surfaces: Density functional theory calculations

Atomic oxygen embedment into a Cu(1 0 0) surface is studied by density functional theory calculation and the nudged elastic band method. As the oxygen coverage increases on the unreconstructed surface from 0.25 monolayer (ML) to 0.75 ML, the energy barrier for oxygen embedment decreases and an energetically favorable sub-surface site is found at 0.75 ML coverage. At a fixed oxygen coverage of 0.5 ML, the oxygen embedment energetics vary with the surface morphology and the embedment is found to be more probable for reconstructed structures compared to the bare surface. On the missing-row reconstructed surface, we find that the energy barrier for atomic oxygen embedment is smaller through the missing-row compared to other paths, suggesting a mechanism for the formation of sub-surface oxygen structures that are consistent with a recent experiment. The energy barrier for sub-surface oxygen diffusion is predicted to be less than that for on-surface diffusion.     

Is the (110) face of tungsten reconstructed?

LEED and photoemission experiments have suggested that the (1 1 0) face of W may present a lateral reconstruction in which all atoms of the surface occupy three-fold coordinated sites. We present here a theoretical calculation in which the energy is minimized with respect to vertical and lateral displacements. The role played by electronic correlations is discussed. The unreconstructed and unrelaxed surface is found to be the most stable.     

Adsorption of bismuth on Si(110) surfaces

The adsorption of bismuth on Si(110) surfaces has been studied by means of quadrupole mass spectrometry (QMS), LEED and AES. The existence of three main adsorption states (the first, second and third phases) were observed. Two of them (the first and second phases) are two-dimensional phases and the other (the third phase) is a three-dimensional phase. After the completion of the first phase at a high substrate temperature, the LEED pattern showed a clear Si(110) 2 × 3 structure. A shift of the saturation coverage of the two-dimensional phase with the change of the deposition condition was also observed.     

First-principles study on energetics of cBN(001) reconstructed surfaces

Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.     

Monte Carlo simulations of hydrogen adsorption on the W(110) and Mo(110) surfaces

Kinetics of low-temperature hydrogen and deuterium adsorption on W(110) and Mo(110) surfaces have been studied by the real-time Monte Carlo simulations. Recently reported qualitative dependence of the adsorption characteristics on variation of the H₂ flux is described in terms of the dynamical equilibrium between incident and desorption fluxes and improved conditions for accommodation for the hydrogen molecules at high incident fluxes. The role of the intrinsic precursor state in hydrogen dissociative adsorption is analyzed.Received: 16 February 2004, Published online: 28 May 2004PACS: 82.65. + r Surface and interface chemistry; heterogeneous catalysis at surfaces - 02.50.Ng Distribution theory and Monte Carlo studies - 82.20.Wt Computational modeling; simulation     

The structure of the c(2 × 2) oxygen overlayer on the unreconstructed (110) surface of iridium

An Ir(110)-c(2 × 2)O structure has been prepared by adsorbing a half-monolayer of oxygen at room temperature on an unreconstructed (1 × 1)Ir surface stabilized by a quarter-monolayer of randomly adsorbed oxygen. Results of the low energy electron diffraction structural analysis indicate that the ordered oxygen atoms are residing on the short-bridged sites on the (110) surface. The Ir-O interlayer spacing is 1.37 ± 0.05 Å, and the bond length is 1.93 ± 0.07 Å. The topmost substrate interlayer spacing is found to be 1.33 ± 0.07 Å rather than 1.26 ± 0.07 Å which is the topmost interlayer spacing of the unreconstructed (1× 1)Ir surface.     

Phase transitions on clean Si(110) surfaces

The properties of the structure of clean Si(110) surfaces have been investigated by LEED. The phase transitions between surface structures Si(110)?(4 × 5), Si(110)?(2 × 1) and Si(110)(5 × 1) take place at about 600 and 750°C. The time of reconstruction from the high temperature phase to the low temperature phase may exceed the time of the sample cooling. That explains why the Si(110)?(2 × 1) and the Si(110)?(5 × 1) superstructures may be seen at room temperature. Surface defects favour the retaining of high temperature phases on the surface at room temperature. The transition from the Si(110)?(5 × 1) structure to the Si(110)?(2× 1) structure and conversely in the temperature range of 720–750°C apparently occurs through formation of the intermediate structures Si(110)?(7 × 1) and Si(110)?(9 × 1). The models are given of superstructures observed by LEED.     

Lead growth on Si(111) surfaces reconstructed by indium

We study the Pb growth on both √3 × √3-In and 4 × 1-In reconstructed Si(111) surfaces at room and low temperature (160 K). The study takes place with complementary techniques, to investigate the role of the substrate reconstruction and temperature in determining the growth mode of Pb. Specifically, we focus on the correlation between the growth morphology and the electronic structure of the Pb films. The information is obtained by using Auger electron spectroscopy, low energy electron diffraction, soft x-ray photoelectron spectroscopy, scanning tunneling microscopy and spot profile analysis-low energy electron diffraction. The results show that, at low temperature and coverage ≤12 ML on the Si(111)√3 × √3-In surface, Pb does not alter the initial semiconducting character of the substrate and three-dimensional Pb islands with poor crystallinity are grown on a wetting layer. On the other hand, for the same coverage range, Pb growth on the Si(111)4 × 1-In surface results in metallic Pb(111) crystalline islands after the completion of a double incomplete wetting layer. In addition, the bond arrangement of the adatoms is studied, confirming that In adatoms interact more strongly with the silicon substrate than the Pb ones. This promotes a stronger Pb-Pb interaction and enhances metallization. The onset of the metallization is correlated with the amount of pre-deposited In on the Si(111) surface. The decoupling of the Pb film from the 4 × 1-In interface can also explain the unusual thermal stability of the uniform height islands observed on this interface. The formation of these Pb islands is driven by quantum size effects. Finally, the different results of Pb growth on the two reconstructed surfaces confirm the importance of the interface, and also that the growth morphology, as well as the electronic structure of the Pb film can be tuned with the initial substrate reconstruction.     

Multilayer distortion in the reconstructed (110) surface of Au

A new LEED intensity analysis of the reconstructed Au(110)-(1×2) surface results in a modification of the missing row model with considerable distortions which are at least three layers deep. The top layer spacing is contracted by about 20%, the second layer exhibits a lateral pairing displacement of 0.07 Å and the third layer is buckled by 0.24 Å. Distortions in deeper layers seem to be probable but have not been considered in this analysis. The inter-atomic distances in the distorted surface region show both an expansion and a contraction compared to the bulk value and range from 5% contraction to about 4% expansion.