Calculation of coverage dependence of electronic density of states and binding energy for chemisorbed oxygen on Ni(001)
TL;DR: In this paper, a tight binding calculation of the electronic local density of states (LDOS) and binding energy for chemisorbed oxygen on a Ni(001) surface at various coverages is presented.
About: This article is published in Surface Science.The article was published on 1986-03-01. It has received 3 citations till now. The article focuses on the topics: Binding energy & Local density of states.
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TL;DR: In this paper, the concept of linear relaxation with respect to the strongest interaction between adsorbates is established, which not only destroys the characteristic but unrealistic particle-hole symmetry of all pairwise-potential models, as already shown by Persson, but introduces at least one new phase into the Ising antiferromagnetic model on the simple quadratic lattice.
2 citations
TL;DR: In this paper, a positive ion (ionized adsorbate) on atop position surrounded by a cluster of neutral adsorbates is placed on the (100) surface of a simple cubic crystal.
Abstract: A positive ion (ionized adsorbate) on atop position surrounded by a cluster of neutral adsorbates is placed on the (100) surface of a simple cubic crystal. An attractive Coulomb interaction between the ion and the metal atom directly below is explicitly included to prevent the ion from being quickly neutralized by electron transfer from the metal. No lateral interactions are placed at the outset, so that only indirect interactions through the metal (Rudeman-Kittel-type) enter. The degree of coverage (θ) is simulated by considering different clusters of neutral adsorbates and the ion line width, which controls the stimulated desorption ion yield, is calculated by a tight-binding Green function approach. It is found that the neutralization rate reaches a minimum (maximum ion yield) somewhere between θ = 1/4 and θ = 1/2 in agreement with experiment.
2 citations
TL;DR: In this article, the position and chemisorption energy of O on Ni(100) as a function of coverage and including atomic relaxations were studied. But the results do not indicate the pseudo-bridge position as a stable one.
Abstract: We study the position and chemisorption energy of O on Ni(100) as a function of coverage and including atomic relaxations. A Hubbard like tight-binding Hamiltonian and the Hartree-Fock approximation is used. The repulsive interaction between atoms is described by a Born-Mayer type potential. Results are given for atomic relaxations and for the binding energy of O at various chemisorption sites. Our results do not indicate the pseudo-bridge position as a stable one.
1 citations
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TL;DR: In this paper, the LCAO interpolation method was used as an interpolation technique in connection with more accurate calculations made by the cellular or orthogonalized plane-wave methods.
Abstract: The LCAO, or Bloch, or tight binding, approximation for solids is discussed as an interpolation method, to be used in connection with more accurate calculations made by the cellular or orthogonalized plane-wave methods. It is proposed that the various integrals be obtained as disposable constants, so that the tight binding method will agree with accurate calculations at symmetry points in the Brillouin zone for which these calculations have been made, and that the LCAO method then be used for making calculations throughout the Brillouin zone. A general discussion of the method is given, including tables of matrix components of energy for simple cubic, face-centered and body-centered cubic, and diamond structures. Applications are given to the results of Fletcher and Wohlfarth on Ni, and Howarth on Cu, as illustrations of the fcc case. In discussing the bcc case, the splitting of the energy bands in chromium by an antiferromagnetic alternating potential is worked out, as well as a distribution of energy states for the case of no antiferromagnetism. For diamond, comparisons are made with the calculations of Herman, using the orthogonalized plane-wave method. The case of such crystals as InSb is discussed, and it is shown that their properties fit in with the energy band picture.
3,696 citations
TL;DR: In this paper, the authors defined the heat of adsorption as the energy needed to break the MX2 bond and defined ΔHads as the amount of energy required to do so.
Abstract: One of the important physical-chemical properties that characterizes the interaction of solid surfaces with gases is the bond energy of the adsorbed species. The determination of the bond energy is usually performed indirectly by measuring the heat of adsorption (or heat of desorption) of the gas [1, 2], In order to define the heat of adsorption, let us consider the chemisorption of a diatomic molecule, X2, onto a site on a uniform solid surface, M. The molecule may adsorb without dissociation to form MX2. M represents the adsorption site where bonding occurs to a cluster of atoms or to a single atom. In this circumstance, the heat of adsorption, ΔHads, is defined as the energy needed to break the MX2 bond:
306 citations
280 citations
TL;DR: In this article, the authors argue that the widely held view that MnO, FeO, CoO, and NiO are Mott insulators is incorrect, and they find that both the crystal structure and the magnetic structure of these materials are crucial to their insulating behavior.
Abstract: We argue that the widely held view that MnO, FeO, CoO, and NiO are Mott insulators is incorrect. Intra-atomic potential energies do not dominate interatomic kinetic energies, to the extent commonly believed; both are 1-2 eV in magnitude. A measure of the importance of interatomic effects is our finding that both the crystal structure and the magnetic structure of these materials are crucial to their insulating behavior.
210 citations
IBM1
TL;DR: In this paper, the use of LEED intensity spectra for surface structure determination is discussed, and guidelines are suggested for successful application to surface structure, and the special suitability of the muffin-tin potential for the LEED calculation is brought out; the model of the complex crystal potential used for the calculation, and systematic determination of the four parameters of the model from the data for clean Ni are described.
204 citations