Competition between Icosahedral Motifs in AgCu, AgNi, and AgCo Nanoalloys: A Combined Atomistic-DFT Study (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Competition between Icosahedral Motifs in AgCu, AgNi, and AgCo Nanoalloys: A Combined Atomistic-DFT Study (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp410379u (literal)

Alternative label

• Laasonen, Kari; Panizon, Emanuele; Bochicchio, Davide; Ferrando, Riccardo (2013)
  Competition between Icosahedral Motifs in AgCu, AgNi, and AgCo Nanoalloys: A Combined Atomistic-DFT Study
  in Journal of physical chemistry. C; American Chemical Society, Washington, DC (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Laasonen, Kari; Panizon, Emanuele; Bochicchio, Davide; Ferrando, Riccardo (literal)

Pagina inizio

• 26405 (literal)

Pagina fine

• 26413 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 117 (literal)

Rivista

• Journal of physical chemistry. C (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 9 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 49 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Aalto University; Aalto University; University of Genoa; Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Competition between Icosahedral Motifs in AgCu, AgNi, and AgCo Nanoalloys: A Combined Atomistic-DFT Study (literal)

Abstract

• The structures of AgCu, AgNi, and AgCo nanoalloys with icosahedral geometry have been computationally studied by a combination of atomistic and density-functional theory (DFT) calculations, for sizes up to about 1400 atoms. These nanoalloys preferentially assume core-shell chemical ordering, with Ag in the shell. These core-shell nanoparticles can have either centered or off-center cores; they can have an atomic vacancy in their central site or present different arrangements of the Ag shell. Here we compare these different icosahedral motifs and determine the factors influencing their stability by means of a local strain analysis. The calculations find that off-center cores are favorable for sufficiently large core sizes and that the central vacancy is favorable in pure Ag clusters but not in binary clusters with cores of small size. A quite good agreement between atomistic and DFT calculations is found in most cases, with some discrepancy only for pentakis-dodecahedral structures. Our results support the accuracy of the atomistic model. Spin structure and charge transfer in the nanoparticles are also analyzed. (literal)

Editore

• American Chemical Society (Editore)

Prodotto di

• Istituto dei materiali per l'elettronica ed il magnetismo (IMEM) (Istituto)
• Proprietà delle superfici e dei cluster di materiali nanostrutturati (MD.P06.002.001) (Modulo)

Autore CNR

• RICCARDO FERRANDO (Unità di personale esterno)

Incoming links:

Prodotto

• Istituto dei materiali per l'elettronica ed il magnetismo (IMEM) (Istituto)
• Proprietà delle superfici e dei cluster di materiali nanostrutturati (MD.P06.002.001) (Modulo)

Autore CNR di

• RICCARDO FERRANDO (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of physical chemistry. C (Rivista)

Editore di

• American Chemical Society (Editore)