Determination of the structures of small gold clusters on stepped magnesia by density functional calculations (Articolo in rivista)

Type

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

Label

• Determination of the structures of small gold clusters on stepped magnesia by density functional calculations (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1039/c1nr10791g (literal)

Alternative label

• Damianos, Konstantina; Ferrando, Riccardo (2012)
  Determination of the structures of small gold clusters on stepped magnesia by density functional calculations
  in Nanoscale (Print); ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE,, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND (Regno Unito)
  (literal)

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

• Damianos, Konstantina; Ferrando, Riccardo (literal)

Pagina inizio

• 1101 (literal)

Pagina fine

• 1108 (literal)

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

• http://pubs.rsc.org/en/content/articlelanding/2012/nr/c1nr10791g#!divAbstract (literal)

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

• 4 (literal)

Rivista

• Nanoscale (Rivista)

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

• 8 (literal)

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

• 4 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Dipartimento Fis, I-116146 Genoa, Italy; CNR IMEM, I-116146 Genoa, Italy (literal)

Titolo

• Determination of the structures of small gold clusters on stepped magnesia by density functional calculations (literal)

Abstract

• The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. (literal)

Editore

• ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, (Editore)

Prodotto di

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

Autore CNR

• RICCARDO FERRANDO (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Determination of the structures of small gold clusters on stepped magnesia by density functional calculations" (Insieme di parole chiave)

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)

Editore di

• ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, (Editore)

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

• Nanoscale (Rivista)

Insieme di parole chiave di

• Parole chiave di "Determination of the structures of small gold clusters on stepped magnesia by density functional calculations" (Insieme di parole chiave)