Theoretical study of the electronic and optical properties of a composite formed by the zeolite NaA and a magnetite cluster

对沸石NaA与磁铁矿簇形成的复合材料的电子和光学性质进行了理论研究

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Abstract

The electronic and optical properties of a composite created by introducing a magnetite cluster into NaA zeolite have been investigated in this work using DFT calculations. The results obtained indicate that the electronic and optical properties of the composite are enhanced because of the cluster. However, the properties exhibited by the cluster outside the zeolite differ from those it presents when it is part of the composite. It is noteworthy that the composite exhibits magnetic properties of a half-semiconductor and a strong optical response within the visible and ultraviolet regions of the spectrum.

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