Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

Abstract

First-principles Study of Structural and Electronic Properties of Agn and Aun (n=3-4) Clusters Adsorbed on ZnO ̅ Surface

Author(s): Benkrima Yamina, Achouri Abderrahim, Benmebrouk Lazhar, Mohammedi Lazhar, Bentouila Omar, Ouahab Abdelouahab

Abstract

We perform first-principles calculations to investigate various surface structures of adsorbed Agn and Aun (n=3-4) clusters on a wurtzite ZnO (000͞1) surface. The results show that both Ag3 and Au3 clusters prefer to be adsorbed on the T4 (hcp-hollow) and Top sites of the surface while Ag4 and Au4 clusters prefer to be adsorbed on the T4 (hcp-hollow sites) of the ZnO (000͞1) surface. Agn/ZnO (000͞1) system is more stable than Aun/ZnO (000͞1) system due to a stronger binding energy. The calculated electron structure shows that the Agn and Aun clusters adsorbed on ZnO (000͞1) surfaces exhibit metallic characteristics. We calculated and discussed the functions of Agn and Aun clusters adsorbed on ZnO (000͞1) surfaces for the first time in the present work.


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