ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    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: A modified cluster approach for modeling local chemisorption phenomena is suggested on the basis of the linear combination of Gaussian-type orbitals (LCGTO) Xα method. Contractions of the fitting bases are employed to take into account the reduced polarizability of a surface cluster and to access larger cluster sizes. Furthermore, embedding of a cluster in the surface is mimicked by Gaussian broadening of the one-electron levels leading to fractional occupation numbers via a self-consistently determined Fermi energy of the cluster. As a first application results are presented for the clusters NinNa (n = 5, 9, 17) modeling the low coverage limit of the chemisorption system Ni(100)/Na. Calculated bond length, binding energy, and induced “surface” dipole moment show fair agreement with experimental values, indicating a substantial covalent character of alkali bonding on transition metal surfaces even in the zero coverage limit.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...