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Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

type de publication      article dans une revue internationale avec comité de lecture
date de publication 2004
auteur(s) Zaoui Ali
journal (abréviation) Physical review B (Phys Rev B)
volume (numéro) 69
numéro de papier 115403
  
résumé We have performed first-principles electronic-structure calculations based on the local density approximation of density functional theory on ZnO/Pd interfaces. Several geometrical interfaces models were considered with different terminations and lateral translation states in order to find the most stable structures. From interfacial energies of separation it follows that the preferred termination for the ZnO/Pd interfaces is the one of zinc, either with one back bond or three back bonds. Our results also show a possible existence of three favored adhesion sites at the interfaces between Pd(111) and ZnO{0001} surfaces: fcc hollow, hcp hollow, or on the bridge. We explain these findings in terms of the density of states and the net charge distribution at the interfaces and propose a bonding mechanism leading to the interface geometry.
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