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dc.contributor.author
Bertoldi, Dalía Surena
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dc.contributor.author
Fernandez Guillermet, Armando Jorge
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dc.date.available
2023-02-10T20:01:36Z
dc.date.issued
2022-08
dc.identifier.citation
Bertoldi, Dalía Surena; Fernandez Guillermet, Armando Jorge; Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 36; 8-2022; 21833-21840
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/187703
dc.description.abstract
This paper reports the results of a Molecular Dynamics (MD) study of the vibrational properties of spherical Au nanoparticles with a number of atoms (N) varying in the range 1985 ≤ N ≤ 53 117. The LAMMPS code is adopted to calculate the vibrational density of states (VDOS), represented by D(ω) versus ω function. Two interatomic potentials, an EAM and a MEAM are used. The first part of the work is devoted to the D(ω) versus ω relation of macroscopic Au, which is obtained by MD simulations as well as by a density-functional-theory calculation using the Vienna Ab Initio Simulation Package and the PHONOPY code. Additional experimental and theoretical results on the VDOS of Au are used to compare with the present results. Next, the effect of changing N and the interatomic potential upon the VDOS of the nanoparticles is established. In particular, the effect of the surface vibrational modes upon the results is discussed. Various moment frequency parameters ωD(j) expressing averages of the D(ω) versus ω function are evaluated, and expressed as Debye temperatures θD(j), using standard relations. Attending to the relevance of these quantities in the description of the thermodynamic properties of macroscopic solids, values of θD(j) corresponding to j = −3, 0, 1, 2 and 4 are reported. On this basis, a picture of the systematic effects of changing N upon the θD(j) values is established both for the EAM and the MEAM potential. In addition, various interrelations between the θD(j) values for nanoparticles are presented. In particular, remarkably simple correlations are reported between the average quantities θD(0), θD(1), θD(2) and θD(4) and θD(−3) i.e., the Debye temperature which accounts for the low-frequency part of the spectrum. Finally, a discussion is reported of the relation between θD(−3) and other properties that are usually adopted as a measure of cohesion in macroscopic solids. To this aim, new correlations involving the nanoscopic counterpart of the temperature of fusion of macroscopic elements as well as the cohesive energy for Au nanoparticles are presented.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
AU NANOPARTICLES
dc.subject
THERMODYNAMICS
dc.subject
VIBRATIONAL PROPERTIES
dc.subject
MOLECULAR DYNAMICS
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-02-09T15:14:49Z
dc.journal.volume
24
dc.journal.number
36
dc.journal.pagination
21833-21840
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Bertoldi, Dalía Surena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina. Universidad Nacional de Cuyo. Facultad de Ingeniería; Argentina
dc.description.fil
Fil: Fernandez Guillermet, Armando Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina
dc.journal.title
Physical Chemistry Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02486a
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d2cp02486a
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