Document
type: Class

Continuant
type: Class

Entity
type: Class

Generically Dependent Continuant
type: Class

RDF description of Hybrid density functional study of small Rh n (n=2-15) clusters - http://orbis.uaslp.mx/vivo/individual/scopus3176
rights: termsOfUse
date: 2026-08-25T06:59:48
publisher: vivo
type: Document

Physical Review B - Condensed Matter and Materials Physics
type: Generically Dependent Continuant
type: Journal
type: Collection
publication venue for: Hybrid density functional study of small Rh n (n=2-15) clusters
type: Information Content Entity
type: Thing
type: Document
type: Entity
type: Periodical
type: Continuant

Article
type: Class

Hybrid density functional study of small Rh n (n=2-15) clusters
has publication venue: Physical Review B - Condensed Matter and Materials Physics
crisid: 3177
abstract: The physical properties of small rhodium clusters, Rh n, have been in debate due to the shortcomings of density functional theory (DFT). To help in the solution of those problems, we obtained a set of putative lowest energy structures for small Rh n (n= 2-15) clusters employing hybrid-DFT and the generalized gradient approximation (GGA). For n= 2-6, both hybrid and GGA functionals yield similar ground-state structures (compact), however, hybrid favors compact structures for n=7-15, while GGA favors open structures based on simple cubic motifs. Thus, experimental results are crucial to indicate the correct ground-state structures, however, we found that a unique set of structures (compact or open) is unable to explain all available experimental data. For example, the GGA structures (open) yield total magnetic moments in excellent agreement with experimental data, while hybrid structures (compact) have larger magnetic moments compared with experiments due to the increased localization of the 4d states. Thus, we would conclude that GGA provides a better description of the Rh n clusters, however, a recent experimental-theoretical study found that only compact structures are able to explain experimental vibrational data, while open structures cannot. Therefore, it indicates that the study of Rh n clusters is a challenging problem and further experimental studies are required to help in the solution of this conundrum, as well as a better description of the exchange and correlation effects on the Rh n clusters using theoretical methods such as the quantum Monte Carlo method. © 2012 American Physical Society.
related by: authorship_18481
related by: authorship_18479
artnum: 125430
doi: 10.1103/PhysRevB.86.125430
volume: 86
type: Thing
type: Document
type: Information Content Entity
issue: 12
most specific type: Article
type: Continuant
type: Article
estado: published
type: Generically Dependent Continuant
e iscopus: 2-s2.0-84867004590
date time value: article date 3177
origen: scopus
type: Entity
most specific type: Document
related by: authorship_18480

Information Content Entity
type: Class