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

Benkrima Yamina; Achouri Abderrahim; Benmebrouk Lazhar; Mohammedi Lazhar; Bentouila Omar; Ouahab Abdelouahab

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 Ag_n and Au_n (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. Ag_n/ZnO (000͞1) system is more stable than Au_n/ZnO (000͞1) system due to a stronger binding energy. The calculated electron structure shows that the Ag_n and Au_n clusters adsorbed on ZnO (000͞1) surfaces exhibit metallic characteristics. We calculated and discussed the functions of Ag_n and Au_n clusters adsorbed on ZnO (000͞1) surfaces for the first time in the present work.