Asian Journal of Research in Chemistry

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


Affiliations
1 Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria., India
2 Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria ., India
3 Larbi Tebessi University, Tebessa, Laboratoire de Physique Appliquée et Théorique, Route de Constantine 12002 Tebessa, Algeria., India
4 Laboratoire de Développement des Energies Nouvelles et Renouvelables dans les Zones Arides et Sahariennes, Faculté des Mathématiques et des Sciences de la Matière, Université Kasdi Merbah Ouargla, Ouargla 30000, AlgérieTebessi University, Tebessa, Laboratoire de Physique Appliquée et Théorique,, India
     

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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.

Keywords

Ab initio calculations, Pt3 and Cu3 clusters, ZnO surfaces, Stability structure, electronic properties, catalysis.
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  • Ab initio Calculations of Structural and Electronic Properties of Pt3 and Cu3 clusters adsorbed on ZnO(000 ̅1)

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Authors

Yamina Benkrima
Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria., India
Abdelkader Souigat
Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria ., India
Yassine Chaouche
Larbi Tebessi University, Tebessa, Laboratoire de Physique Appliquée et Théorique, Route de Constantine 12002 Tebessa, Algeria., India
Zineb Korichi
Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria., India
Mohammed Elbar Soudani
Laboratoire de Développement des Energies Nouvelles et Renouvelables dans les Zones Arides et Sahariennes, Faculté des Mathématiques et des Sciences de la Matière, Université Kasdi Merbah Ouargla, Ouargla 30000, AlgérieTebessi University, Tebessa, Laboratoire de Physique Appliquée et Théorique,, India
Assia Belfar
Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria., India

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.

Keywords


Ab initio calculations, Pt3 and Cu3 clusters, ZnO surfaces, Stability structure, electronic properties, catalysis.

References