We have performed density functional theory calculations on the properties of small PtAun (n = 1-4) bimetallic clusters adsorbed on ultrathin MgO films deposited over the Ag(100) substrate. The PtAu bimetallic clusters show the occurrence of a charge transfer from the MgO/Ag interface to the supported nanoparticle with the formation of cluster anions. The Pt atom, which exhibits a stronger bonding with the oxide film and a higher diffusion barrier compared to Au, acts as a nucleation site for the bimetallic cluster and limits its diffusion on the surface. © the Owner Societies.
Sicolo, S., Pacchioni, G. (2010). A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(24), 6352-6356 [10.1039/c000841a].
A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films
SICOLO, SABRINA;PACCHIONI, GIANFRANCO
2010
Abstract
We have performed density functional theory calculations on the properties of small PtAun (n = 1-4) bimetallic clusters adsorbed on ultrathin MgO films deposited over the Ag(100) substrate. The PtAu bimetallic clusters show the occurrence of a charge transfer from the MgO/Ag interface to the supported nanoparticle with the formation of cluster anions. The Pt atom, which exhibits a stronger bonding with the oxide film and a higher diffusion barrier compared to Au, acts as a nucleation site for the bimetallic cluster and limits its diffusion on the surface. © the Owner Societies.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
