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• W2170028030 abstract "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." @default.
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• W2170028030 date "1993-03-13" @default.
• W2170028030 modified "2023-10-18" @default.
• W2170028030 title "ZnO clusters models: AnAM1 andMNDO study" @default.
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• W2170028030 doi "https://doi.org/10.1002/qua.560480858" @default.
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