Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni-Pd, Re-Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal-carbon interactions, and ease of diffusion of metal atoms on graphene.

Ferrante, F., Prestianni, A., Cortese, R., Schimmenti, R., Duca, D. (2016). Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene. JOURNAL OF PHYSICAL CHEMISTRY. C, 120(22), 12022-12031 [10.1021/acs.jpcc.6b02833].

Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene

FERRANTE, Francesco
;
PRESTIANNI, Antonio;CORTESE, Remedios;SCHIMMENTI, ROBERTO;DUCA, Dario
2016-01-01

Abstract

Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni-Pd, Re-Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal-carbon interactions, and ease of diffusion of metal atoms on graphene.
2016
Ferrante, F., Prestianni, A., Cortese, R., Schimmenti, R., Duca, D. (2016). Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene. JOURNAL OF PHYSICAL CHEMISTRY. C, 120(22), 12022-12031 [10.1021/acs.jpcc.6b02833].
File in questo prodotto:
File Dimensione Formato  
JPCC_2016.pdf

Solo gestori archvio

Descrizione: Articolo
Tipologia: Versione Editoriale
Dimensione 2.24 MB
Formato Adobe PDF
2.24 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
DensityFunctionalTheoryInvestigationOnTheNucleationOfHomoAndHeteronuclearMetalClustersOnDefectiveGraphene_postprint.pdf

accesso aperto

Tipologia: Post-print
Dimensione 1.53 MB
Formato Adobe PDF
1.53 MB Adobe PDF Visualizza/Apri

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/10447/180902
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 21
  • ???jsp.display-item.citation.isi??? 20
social impact