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European Physical Journal D
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publication venue for: Structural and electronic properties of TM23-pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0-4): A density functional theory investigation
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individual
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date: 2026-08-26T10:44:45
publisher: vivo
type: Document
label: RDF description of Structural and electronic properties of TM23-pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0-4): A density functional theory investigation - http://orbis.uaslp.mx/vivo/individual/scopus3309

Structural and electronic properties of TM23-pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0-4): A density functional theory investigation
abstract: We studied the structural, energetic, and electronic properties of free-standing binary clusters in the dilute limit, TM23-pAg p with TM = Ni, Pd, and Pt, and p = 0-4, employing density functional theory within the generalized gradient approximation to the exchange-correlation energy functional, as implemented in the SIESTA code. For all studied systems, we found that the addition of Ag impurities decreases the binding energy of the clusters. The Ag impurities always prefer the surface sites, although not always the lowest coordination sites are occupied as it is observed in Pt, where large coordination surface sites are in general preferred. Clear Ag segregation is observed in Ni with the poly-icosahedral structure and Pt in the cubic-pyramidal structure. For Pd case a weak segregation and mixing patterns coexist depending upon which structure is shown, in the other cases in general a tendency to mixing is presented. © EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2013.
related by: authorship_19202
volume: 67
most specific type: Article
issue: 2
origen: scopus
type: Document
date time value: article date 3310
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type: Continuant
related by: authorship_19201
type: Thing
e iscopus: 2-s2.0-85013892263
type: Article
most specific type: Document
artnum: 33
estado: published
related by: authorship_19200
doi: 10.1140/epjd/e2012-30447-y
has publication venue: European Physical Journal D
type: Information Content Entity
crisid: 3310

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