Pt Nano-Clusters over CeOGa

M. A. O QUIROGA; M. CALATAYUD; A. BONIVARDI

París

Congreso; Eulanest CERENH2 Final Meeting; 2012

EULANEST- CONICET - U. P. et M. Curie

DFT calculation were performed to study the interaction among Pt and Ga atoms and CeO2(111) surface. The surface models were the CeO2(111) (3x3- Ce18O36) and (3x4 ? Ce24O48) for the case of adsorbed Pt nanorods. Another system was the ceria-Ga(111) (3x3 ? Ce17O36GaH). The parameter cell were fixed in the bulk a modulus and four layers, the two deepest layers were keep frozen, meanwhile the other two were allowed to relax. To avoid electronic interaction we use at least a 13 Å vacuum region in c axis.