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ZnO clusters models: An AM1 and MNDO study (1993)

Martins, J. B. L. ; Andrès, J. ; Longo, E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 48 (1993), S. 643-653

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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

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