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  • Computational Chemistry and Molecular Modeling  (1)
  • Theoretical, Physical and Computational Chemistry  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    ZnO clusters models: An AM1 and MNDO study (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 643-653 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: AM1 and MNDO semiempirical electronic calculations have been carried out for ZnO surface ((ZnO)n, n = 11, 16, 22, 24, 33, 42, and 44) cluster models. The theoretical results can be summarized as follows: (i) the energy gap HOMO-LUMO is shown to be dependent on the cluster size and geometry optimization; however, better agreement of this gap with experimental data is obtained with cluster of limited size (n = 16, 22, and 24). (ii) The Mulliken charge of the cluster zinc ion is invariant with the optimization procedure, showing an average value of 0.52 a.u. (MNDO) and 0.62 a.u. (AM1). © 1993 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560480858
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 625-631 
    Details
    ISSN: 0020-7608
    Schlagwort(e): ab initio ; oxygen vacancy ; doping ; titanium oxide surface ; varistor ceramics ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using a contracted basis set, developed by Huzinaga et al., to represent the atomic centers on the (110) surface for the large (TiO2)15 cluster model. The change of the values for the net atomic charges and band gap after oxygen vacancy formation and the presence of dopants in the lattice are analyzed and discussed. It is shown that the formation of oxygen vacancies decreases the band gap while an opposite effect is found when dopants are located in the reduced surface. The theoretical results are compared with available experimental data. A plausible explanation of the varistor behavior of this system is proposed.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 625-631, 1997
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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