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  • Electronic Resource  (12)
  • 1985-1989  (12)
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  • Electronic Resource  (12)
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  • 1
    Electronic Resource
    Electronic Resource
    Cluster approach to structure of surfaces and chemisorption (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 3024-3028 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100322a002
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  • 2
    Electronic Resource
    Electronic Resource
    Charge distributions and valency in copper oxide crystals related to superconductivity (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2983-2992 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an overview of the discrete variational method for calculating orbital states of a molecular cluster in the local density approximation. Then we introduce a new method of embedding a finite molecular cluster in a crystal lattice. This new technique of cluster weighting is based on the bulk stoichiometry of the crystal and the Mulliken populations for chemically complete atoms—those atoms that have all their covalently bonded nearest neighboring atoms also in the cluster. We have applied our new approach to calculate linear-combination-of-atomic-orbitals ground states for seven copper oxide crystals and Cu metal. The average net Mulliken charges calculated for Cu atoms in this way are shown to correlate well with the observed energies of the Cu K edge feature in x-ray absorption spectra of these materials. Several of these compounds are important to understanding the high Tc superconductivity of copper oxides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456919
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  • 3
    Electronic Resource
    Electronic Resource
    Combined UV-PES and theoretical study of binuclear M2(CO)6(C4H4) complexes (M = Fe, Ru, Os) (1987)
    s.l. : American Chemical Society
    Inorganic chemistry 26 (1987), S. 2041-2046 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00260a007
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  • 4
    Electronic Resource
    Electronic Resource
    Combined helium I/helium II photoelectron spectroscopic and Hartree-Fock-Slater investigation of electronic structure and bonding in uranium hexamethoxide (1986)
    s.l. : American Chemical Society
    Inorganic chemistry 25 (1986), S. 1257-1261 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00228a037
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic defect structure in TiO and MnO (1989)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 65 (1989), S. 4815-4817 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The electronic structure, charge distribution, magnetic moment, and binding energies are studied in transition-metal monoxides using the discrete variational method in the embedded scheme within the local density formalism. Defect structures such as 1:0, 2:1, 4:1, and 7:2 (vacancy:interstitial ratio) were evaluated with respect to the ideal structure. Ti loses its moment in the 4:1 structure as the 3d electrons are depopulated in the process of redistribution. Mn shows the highest magnetic moment as in the atomic case but varies over a range of 2.23–4.96 μB depending upon the defect structure. Our calculations predict greater stability for the 2:1 defect structure in TiO and MnO. The interstitial metal ion tends to be in a trivalent state in accord with experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.343238
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  • 6
    Electronic Resource
    Electronic Resource
    The electronic structure of substituted phthalocyanines: a Hartree-Fock-Slater study of octacyano- and octafluoro-substituted (phthalocyaninato)silicon dihydroxide (1987)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 109 (1987), S. 5943-5947 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00254a007
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular dynamics study of a two-dimensional system with screened Coulomb interactions (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 2232-2236 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used molecular dynamics to study a two-dimensional system of point particles with screened Coulomb interactions, in a "box'' whose size is allowed to vary. In addition to determining the familiar energy–temperature relations at both constant area and constant pressure, we have obtained pressure–area isotherms, diffusion constants, and pair-correlation functions. The results of our simulation are expected to be relevant to such systems as polar monolayers on the surface of water (Langmuir films) and thin colloidal suspensions. By monitoring the energy–temperature relation and the diffusion constant, we have observed first order solid–liquid transitions with hysteresis under both constant area and constant pressure conditions. However, the discontinuities in the pressure–area isotherms at the transition are almost imperceptible. Other thermodynamic relations such as area vs temperature at constant pressure, and the derivative of pressure vs area, are presented to support the analysis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451118
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  • 8
    Electronic Resource
    Electronic Resource
    A comparison of the one-dimensional band structures of Ni tetrabenzoporphyrin and phthalocyanine conducting polymers (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 1033-1038 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The one-dimensional band structures of (tetrabenzoporphyrinato) Ni (II) and (phthalocyaninato) Ni (II) were calculated. The reported band structures include the effects of the stacking perturbation and of the overlap between nearest neighbors. The basis functions for the intermolecular integrals were obtained from a discrete variational X-α calculation of the monomeric species. Electron spin resonance (ESR) experiments on conductive columnar stacks of these metallomacrocycles, partially oxidized with iodine, indicate that carrier electrons are primarily localized onto the ligands in the phthalocyanine species, but also involve the metal in the tetrabenzoporphyrin complex. The present calculations suggest that the ESR data results from a band crossing or near degeneracy between the highest occupied (ligand centered) porphyrin molecular orbital, and the lowest occupied (metal centered) molecular orbital. The analogous levels are more separated in energy in the phthalocyanine derivative.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450586
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  • 9
    Electronic Resource
    Electronic Resource
    Vacancy and defect structures in metal oxides (1987)
    Springer
    Physics and chemistry of minerals 14 (1987), S. 303-307 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The self-consistent local density (LD) theory is used to model vacancy and defect structures in metal oxides by use of the embedded cluster scheme. LCAO-MO expansions of cluster orbitals are obtained by the DV-Xα discrete variational method, and used to characterize energy levels, charge distributions, X-ray absorption and cohesive energies. Examples are drawn from recent work on transition metal monoxides such as Fe1−x O, ceramic materials such as yttrium-stabilized zirconia, and the alumina/ruby system. It is shown that in addition to predicting spectroscopic properties, LD theory has now reached a stage of implementation where lattice stability and local site geometry can be usefully explored.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00309801
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  • 10
    Electronic Resource
    Electronic Resource
    Impurities and defects in transition metals and their oxides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 353-366 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent local density theory is used to calculate the electronic structure associated with impurities and defects in transition metals and their oxides. An embedded molecular cluster scheme is used in which 15-30 atoms are treated explicitly by the LCAO discrete variational scheme, and the surrounding environment is represented by a potential field. One-electron spectroscopic properties are discussed in terms of densities of states and population analyses; emphasis is placed upon detectable features induced by the presence of defects or impurities. Hyperfine fields and local magnetic moments are examined for binary transition metal alloys, and the effects of local clustering are simulated for comparison with Mössbauer, NMR, and neutron magnetic scattering data. The influence of interstitials and vacancies on metal X-ray absorption near edge spectra (XANES) of the monoxides is evaluated and used to interpret features of the M1-xO K edge spectra. The energy of formation of isolated cation vacancies in Fe1-xO is calculated, and the binding energies of several plausible (m:n) vacancy-interstitial metal defect clusters are presented. We give some semiquantitative explanations for the relative stability of different defect configurations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300733
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