دراسة الخصائص البنيوية و الإلكترونية لعناقيد المعادن النبيلة Agn و Aun (n=2-9) المتوضعة على سطح نصف ناقل ZnO(0001 ̅)

Abstract

In this work, we have investigated the surface of ZnO and noble metal clusters, then the surface on which is deposited the silver Agn and the gold Aun clusters using calculations based on the first principles of the electronic structure of materials. We have found the stable oxide surface structure of ZnO-O and the noble metal clusters on one side and the surfaces resulting from the placing of gold and gold metal clusters on the ZnO-O surface on the other. The results of the electronic properties of both the surface ZnO-O and the clusters are mostly consistent with the results of previous theoretical studies. The calculated electronic properties of the surfaces Agn/ZnO-O and Aun/ZnO-O where (n = 2-9) and free ZnO-O are in accordance with available experimental data, allowing us to use this theoretical method in studies aimed to predict the structure and properties of complex materials