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  • 1
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The equilibrium lattice parameter and bandstructure of copper monolayers, both in the square (100) and hexagonal (111) symmetry, have been determined using self-consistent full-potential local density approximation (LDA) calculations. Two quite different procedures have been employed: FILMS, a linear-combination-of-gaussian-type-orbitals method, and a full-potential linearized augmented plane-wave (F-LAPW) method. The copper monolayer is bound with respect to the atomic LSDA ground state in the configurationd 10 s 1. Nearest-neighbor distancesa nn are determined as 4.25 a.u. in the square geometry and 4.42 a.u. in hexagonal geometry, the latter being favored in energy by 0.33 eV/atom. Both monolayers thus exhibit a nearest-neighbor distance substantially shorter than that found in bulk copper,a nn=4.8238 a.u. Excellent agreement between the two methods is obtained for the bandstructure, with no indication of ad-band hole at theM point (corner) of the Brillouin zone, in contrast to some other recent self-consistent calculations. Combined use of the von Barth-Hedin LDA and scalar-relativistic corrections produces the smallest gap at theM point, 0.15 eV, at the Hedin-Lundqvist equilibrium geometry. This may be suggestive evidence for the origin ofd-band holes when combined with further approximations in the representation of the one-electron orbitals and the charge density.
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  • 2
    ISSN: 1435-1536
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1434-6079
    Keywords: 31.20.G
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract LCGTO Xα model cluster calculations have been carried out to rationalize the shape of the CO 1π band of the chemisorption system CO/Ni(111) observed in angular resolved photoemission. The splitting induced by substrate interaction at twofold bridging sites (0.4 eV) is much smaller than the value deduced from experiment (1.2 eV). From calculations on (CO) n clusters lateral adsorbate interaction is estimated to cause a sizable broadening of the 1π band (1.2eV, in satisfactory agreement with experiment), but essentially no splitting (≲0.1 eV). Therefore, rehybridisation due to local interaction does not seem to suffice as an explanation for the observed shape of the CO 1π band.
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  • 4
    ISSN: 1432-2234
    Keywords: INDO method for lanthanides ; Spin-orbit interaction ; Electronic spectra ; Lanthanide monoxides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ζ(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation. Calculations are performed on the monoxides La, Ce, Gd, and Lu where there are ample experimental assignments. In general, the results are quite good, suggesting that the calculated energies, oscillator strengths and spin-orbit splittings can be used with success in assigning spectra, even in those cases wherejj-coupling is of intermediate strength.
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  • 5
    ISSN: 1432-0630
    Keywords: 73.60Hy ; 71.70Ch ; 79.60Eq ; 78.70Dm
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The occupied and unoccupied electronic states of NaO2 and KO2 have been investigated by UV photoemission spectroscopy and inverse photoemission spectroscopy, respectively. In addition single electron excitations from occupied into empty levels have been probed by x-ray absorption and electron energy loss spectroscopy. The experimental data are augmented by LCGTO-Xα model cluster calculations. A detailed assignment of initial and final states is given. The excitation cross sections and an inversion of the ligand field induced3d level splitting in NaO2 are discussed.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 89 (1992), S. 355-359 
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The chemisorption of Na on the Al(001) surface has been studied by 2D bandstructure calculations on slab models using a density functional STO-LCAO method. Two slab models of three and five layers of substrate atoms have been used. Overlayers of the structuresp(2×2),c(2×2) andp(1×1), representing coverages of a quarter, a half and a full atomic monolayer of sodium atoms, respectively, have been investigated. The electronic structure of the adatoms and the charge transfer to the substrate are discussed. Satisfactory agreement with experiment is obtained for the adsorption induced change of the work function, correctly reproducing its monotonic character.
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