Ab initio Calculations of Structural and Electronic Properties of Pt3 and Cu3 clusters adsorbed on ZnO(000 ̅1)

Abstract

This search paper is focus on the investigation of the most stability structures of Pt3 and Cu3 clusters adsorbed on ZnO (000 ̅1) surfaces in the Wurtzite stable structure. The results are obtained by using the Density Function Theory (DFT). All the calculations are performed using the Gradient Generalized Approximation to describe the exchange correlation term in SIESTA code. From this work we found new structures of Pt3 and Cu3 clusters with lowest energy. Also we have calculated the binding energy, relaxation interlayer for each cluster, bond lengths, vertical ionization potential PIv and the density of states DOS. Through the results we found that the Pt3 cluster is more stable than Cu3 cluster and confirmed by the DOS, in the other hand the ZnO-O surface is more stable than ZnO-Zn surface. The computed electron structure and DOS illustrate that the Pt3/ZnO and Cu3/ZnO clusters adsorbed on ZnO-O surfaces display metallic characteristics.