The structures of small Pd-Au clusters adsorbed on stepped MgO(100) are studied by Density-Functional Theory calculations, in the size range from 2 to 7 atoms for all compositions. A series of different structural motifs is singled out. These motifs are often in close energetic competition. It is shown that the adsorption in the vicinity of a step has strong effects on the preferential morphologies of these clusters. The driving forces for the stabilization of the lowest-energy structures are discussed. (C) 2013 Elsevier B.V. All rights reserved.

Structures of small Pd-Au clusters adsorbed on stepped MgO(100): A density-functional study

Ferrando Riccardo
2013

Abstract

The structures of small Pd-Au clusters adsorbed on stepped MgO(100) are studied by Density-Functional Theory calculations, in the size range from 2 to 7 atoms for all compositions. A series of different structural motifs is singled out. These motifs are often in close energetic competition. It is shown that the adsorption in the vicinity of a step has strong effects on the preferential morphologies of these clusters. The driving forces for the stabilization of the lowest-energy structures are discussed. (C) 2013 Elsevier B.V. All rights reserved.
2013
Istituto dei Materiali per l'Elettronica ed il Magnetismo - IMEM
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/285047
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? 4
social impact