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  • 1
    Electronic Resource
    Electronic Resource
    First principles study of adsorbed Cun (n=1–4) microclusters on MgO(100): Structural and electronic properties (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 5044-5054 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a density functional study of the structural and electronic properties of small Cun (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76 atoms, and include full relaxation of the surface layer and of all adsorbed atoms. The preferred adsorption site for a single Cu adatom is on top of an oxygen atom. The adsorption energy and Cu–O distance are ES−A=0.99 eV and dS−A=2.04 Å using the Perdew–Wang gradient corrected exchange correlation functional. The saddle point for surface diffusion is at the "hollow" site, with a diffusion barrier of around 0.45 eV. For the adsorbed copper dimer, two geometries, one parallel and one perpendicular to the surface, are very close in energy. For the adsorbed Cu3, a linear configuration is preferred to the triangular geometry. As for the tetramer, the most stable adsorbed geometry for Cu4 is a rhombus. The adsorption energy per Cu atom decreases with increasing the size of the cluster, while the Cu–Cu cohesive energy increases, rapidly becoming more important than the adsorption energy. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475911
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of the chemisorption of oxygen on Cu(001)
    Amsterdam : Elsevier
    Physics Letters A 165 (1992), S. 377-380 
    Details
    ISSN: 0375-9601
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0375-9601(92)90512-K
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  • 3
    Electronic Resource
    Electronic Resource
    Spectroscopic and electronic structure of the CuIn, AgIn, CuGa and AgGa diatomics (1990)
    Springer
    The European physical journal 17 (1990), S. 133-136 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.4 ; 31.30 ; 31.50
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Electronic, geometrical and spectroscopic properties of heteronuclear CuIn, AgIn, CuGa and AgGa diatomics have been investigated employing LCGTO-MP-LSD method. For all the molecules the ground state has been found to be the1Σ one followed by3Π,1Π and3Σ low-lying electronic state respectively. The geometric and electronic parameters are in reasonable agreement with the available experimental data. The chemical bond in the molecules has a single bond character due to the valence bond couplings between the Cu 4s (or Ag 5s) and the Ga 4p (or In 5p) electrons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01437668
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure and photoelectron spectra of Sb2 and Sb4 from local-spin-density calculations. Model potential for Sb (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 924-929 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The geometry, electronic structure, and photoelectron spectra of Sb2 and Sb4 have been investigated employing the LCGTO-MP-LSD method. For both molecules the geometrical and spectroscopic constants computed using the VWN potential are in very good agreement with the available experimental data. The HeI photoelectron spectra were computed with different potentials (Xα, GL, HL, BH, and VWN). The calculated spectra are in excellent agreement with the experimental ones and the use of the VWN potential gives the most accurate results. The reliable results for molecules complement those for the Sb atom and show that the proposed LSD Model Potential is able to give an accurate description of the structural and spectroscopic properties of the title molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110804
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