A LEED-AES study of the initial stages of oxidation of Fe (001)

LEED and AES have been used to study the structural changes and kinetics of the initial interaction between Fe(001) and oxygen at room temperature. The AES oxygen signal was quantified by using a two-dimensional oxide layer as a calibration point. This reproducible oxide layer was prepared by the high temperature reaction of H₂O at 10^?6 torr with Fe(001). The initial oxygen sticking coefficient was observed to be close to unity, which suggests that the chemisorption is non-activated and involves a mobile adsorption step. The rate of chemisorption decreased as (1-Θ) and exhibited a minimum at Θ = 0.5. LEED data indicate that the minimum value of the sticking coefficient corresponded to the completion of a c (2 × 2) surface structure. Upon additional exposure to oxygen, an increase in the sticking coefficient was observed in conjunction with the disappearance of the c (2 × 2) and a gradual fade out of all diffraction features. After mild heating, epitaxial FeO (001) and FeO (111) structures were observed. The simultaneous appearance of a shifted M_2,3M_4,5M_4,5 iron Auger transition with the increase in the sticking coefficient and the disappearance of the c (2 × 2) indicated that oxide nucleated on the surface after the complete formation of the c (2 × 2) structure. The relatively high sticking coefficient during the initial oxidation indicates that formation of a mobile adsorbed oxygen state precedes the formation of oxide.     

A metastable Fe(A) termination at the Fe3O4(001) surface

A metastable Fe(A) terminated Fe₃O₄(001) surface was prepared by tailoring the surface preparation conditions. STM, LEIS and LEED are utilized to demonstrate that annealing the Ar⁺ sputtered surface to 350 °C produces an Fe(A) terminated surface with a (√2 × √2)R45° superstructure. Within the superstructure both single Fe atoms and Fe dimer species are observed. The surface is reoxidized upon annealing to higher temperatures, eventually leading to the recovery of the energetically favorable Jahn–Teller distorted surface at 700 °C. The ability to reproducibly prepare the Fe(A) termination in this simple manner will allow investigations into the structure–function relationship for this important technological material.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

A kinetic study of the initial oxidation of the Ni(001) surface by RHEED and x-ray emission

Nickel (001) surfaces were prepared by a combination of high temperature oxidation, argon ion bombardment and hydrogen reduction. The oxidation of this surface in pure C₂ to form NiO was studied by reflection high energy electron diffraction (RHEED) and X-ray emission. On exposure to oxygen the “clean” surface was found to chemisorb oxygen to produce a coverage of 0.014 $\text{micro}\text{g}\text{cm}{}^2$ in an ordered c(2 × 2) structure. Within this film there appears to exist a number of nucleation sites dependent on temperature and step density. Growth is by oxygen capture at the periphery of these sites to produce oxide islands approximately three oxygen planes thick which spread to cover the surface. At room temperature this film does not thicken with additional oxygen exposure.     

Spectral density of states for ferromagnetic Fe (001) surface

We present a calculation for the spectral density of surface states at the (001) surface of ferromagnetic Fe. We employ the transfer matrix formalism for a model hamiltonian with a nine function basis ($\text{s, p}$ and $\text{d}$ orbitals). The results are presented at the special symmetry points Γ, X and M. There are bona fide surface states located above the Fermi level at point X.     

Electronic structures and magnetism of Fe nanowires on Cu（001） and Ag（O01）： A first-principles study

The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.     

On surface phonons and reconstruction: Comparison of the W and the Fe (001) surface

A phenomenological surface phonon model of the (001) surface of W and Fe is used to clarify some questions related to the problem of which high-symmetry surface phonon mode is the most perspective candidate for the tungsten (001) surface reconstruction observed experimentally. Conditions are derived for the appearance and softening of the relevant modes. The ¯M ₁,¯M ₅ and ¯X ₃ modes seem to be the most promising. A few points from the current literature on the reconstruction problem are discussed. The results seem to support the idea about the general instability of the tungsten (001) surface.     

AB initio hartree-fock study of the MgO(001) surface

The MgO(001) surface has been studied with an ab initio Hartree-Fock crystalline orbital LCAO program. An optimized basis set containing nine atomic orbitals (three s and six p) per atom has been used. The semi-infinite crystal has been simulated by a slab containing three planes (six atoms per cell). In agreement with the most recent LEED experiments, no relaxation is found and the “rumpling” is very small (1% of the nearest neighbour separation in the bulk). The analysis of the electron charge distribution and of the ion multipoles shows that the fully ionic character found for the bulk is maintained at the surface, and that the anion deformation is very small. A surface energy of 1.43 J/m² was obtained.     

氢吸附金刚石（001）表面的第一性原理研究

采用第一性原理方法研究氢吸附的金刚石（001）表面，计算了氢吸附金刚石表面构型.通过分析吸附前后空间电荷分布的变化，发现吸附H原子的金刚石（001）表面电荷向H原子转移，即表明氢吸附的金刚石表面带负电.分析了这种现象的微观机制，以及它对金刚石表面电学性质的影响. 关键词： 第一性原理计算 金刚石（001）面 表面吸附 电荷密度分布     

H2O在SrTiO3-(001)TiO2表面上吸附和解离的密度泛函理论研究

利用密度泛函理论研究了0.25单层(ML),0.5ML,0.75ML和1ML吸附率下H2O在SrTiO3-(001)TiO2表面上的吸附行为.比较了不同吸附率下分子吸附和解离吸附的稳定性,利用微动弹性带(nudged elastic band)方法计算了H2O的解离势垒.结果表明:在低吸附率(0.25ML和0.5ML)时,H2O表现为解离吸附;在0.75ML吸附率下,分子吸附和解离吸附同时存在;而在全吸附(吸附率为1ML)时,分子吸附更稳定.基于对H2O分子与表面之间以及H2O分子之间的电荷转移和相互作用的分析,讨论了吸附率对H2O吸附和解离的影响.     

Temperature dependence of the surface anisotropy of Fe ultrathin films on Cu(001)

We report an experimental approach to separate temperature dependent reversible and irreversible contributions to the perpendicular magnetic anisotropy of Fe films grown at low temperatures on Cu(001) substrates. The surface anisotropy K(S)(T) is found to decrease linearly with temperature, causing a thermally induced spin reorientation into the plane. The irreversible shift of the spin reorientation transition and the coercivity of the iron films are directly correlated to the increasing Fe island size during annealing. The increased coercivity is discussed in terms of domain wall energy inhomogeneities provided by the islands.     

Spin-polarized electrons in collisions of multicharged nitrogen ions with a magnetized Fe(001) surface

We report on the first spin-resolved energy spectra for the emission of electrons during grazing scattering of 150 keV multicharged nitrogen ions from a magnetized Fe(001) surface. A substantial spin polarization for KLL Auger electrons emitted in the final stage of the neutralization sequence during the interaction of multicharged ions with a metal surface is observed. We conclude from our data that the projectile L shell is dominantly populated by electrons from the conduction band of the target. For low energy electrons we find an increase of their spin polarization with an increase of the projectile charge.     

Scanning tunneling microscopy investigation of CoO/Fe(001) and Fe/CoO/Fe(001) layered structures

We report on the nanometer scale morphology of CoO thin films grown on top of Fe(001) substrates from the early stages of interface formation (few atomic layers), and on the surface topography of Fe/CoO/Fe(001) layered structures. The growth of the CoO films is dominated by formation of islands up to about 5 nominal atomic layers, then it proceeds in the layer-plus-island regime. The surface topography of thin Fe films grown on top of the CoO/Fe systems is strongly influenced by the morphology of the latter. Moreover, we observe a strong relationship between the growth mode and the chemical interactions at the CoO/Fe interface, since thick layers of iron oxides develop only below the CoO islands, as an effect of the proximity between Fe and Co atoms. We finally discuss possible implications of our observations on the magnetic properties of these layered magnetic structures.