First-principles local-density molecular-cluster calculations coupled to UV photoelectron and UV electronic spectroscopies have been used to investigate the electronic structure of Zn4O(O2CNEt2)6. The theoretical data are in excellent agreement with experiment and further support the results, discussed, elsewhere on the isostructural Zn4O(acetate)6. We demonstrated that the title compound can be considered as a further molecular model of crystalline ZnO and that the tetrahedral arrangement of the central oxygen plays a leading role in determining the observed optical properties. Furthermore, our results indicate the presence of an extensive pi interaction within the OOCN fragments which is in accord with crystallographic and photoelectron spectroscopy data.

ZN4O(O2CNET2)6 - A FURTHER MOLECULAR-MODEL OF ZNO

GULINO, Antonino
1993

Abstract

First-principles local-density molecular-cluster calculations coupled to UV photoelectron and UV electronic spectroscopies have been used to investigate the electronic structure of Zn4O(O2CNEt2)6. The theoretical data are in excellent agreement with experiment and further support the results, discussed, elsewhere on the isostructural Zn4O(acetate)6. We demonstrated that the title compound can be considered as a further molecular model of crystalline ZnO and that the tetrahedral arrangement of the central oxygen plays a leading role in determining the observed optical properties. Furthermore, our results indicate the presence of an extensive pi interaction within the OOCN fragments which is in accord with crystallographic and photoelectron spectroscopy data.
ZnO; Calculation; UPS
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/13359
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