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  • 1
    Electronic Resource
    Electronic Resource
    Local Density Functional Study of Copper Clusters: A Comparison between Real Clusters, Model Surface Clusters, and the Actual Metal Surface (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 349-360 
    Details
    ISSN: 1434-1948
    Keywords: Copper clusters ; Cu(100) surface ; Chemical hardness ; Relaxation energy ; Size effect ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Density Functional Theory is used to study the influence of the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, electron affinity, electronic chemical potential, and chemical hardness. The model clusters are chosen to have a bilayer structure and range in size from 9 to 20 copper atoms. The chemical hardness being identified as the relaxation energy of the frontier levels when an electron is removed or added to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral and partially ionized systems. A detailed comparison of the geometric and electronic structures is made between the model surface copper clusters, real copper clusters, and the actual metal surface; it is seen that the model surface clusters provide an easy extrapolation to the properties of the metal surface.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Effect of Medium Polarity on the Second-Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene (1998)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1998 (1998), S. 1267-1269 
    Details
    ISSN: 1434-193X
    Keywords: Nonlinear optics (NLO) ; Second-order polarizability ; Self-consistent reaction field (SCRF) ; Octupolar NLO chromophore ; Triaminotrinitrobenzene ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Self-Consistent Reaction Field theory (extended to include an ellipsoidal cavity for the solute and a multipolar expansion of the field) is used to investigate the influence of medium polarity on the second-order nonlinear optical response of the prototypical octupolar compound 1,3,5-triamino-2,4,6-trinitrobenzene, TATB. Despite the absence of any dipole moment in TATB, the effect of medium polarity is found to be significant; for instance, the βzzz tensor component of TATB is calculated to be twice as large in dichloromethane (electric permittivity ε = 9.1) as in the gas phase (ε = 1). This enhancement factor is similar to, though somewhat smaller than the one calculated for the dipolar counterpart of TATB, i.e. p-nitroaniline.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
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