Artículo
Monte Carlo simulations and cluster-exact approximation applied to H/Cu(100),H/Ag(100) and O/Cu(100) systems
Sanchez Varretti, Fabricio Orlando
; Gómez, Elizabeth del Valle
; Avalle, Lucia Bernardita
; Bulnes, Fernando Manuel
; Gimenez, Maria Cecilia
; Ramirez Pastor, Antonio Jose
Fecha de publicación:
01/2020
Editorial:
Elsevier Science
Revista:
Applied Surface Science
ISSN:
0169-4332
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The systems H/Cu(100),H/Ag(100) and O/Cu(100) were analyzed theoretically by means of DFT calculations, Monte Carlo (MC) simulations and a Cluster-exact (CA) Approximation. To model these real systems, a two stages procedure was used. In a first stage, DFT calculations were performed in order to determine the adsorption energies corresponding to a hydrogen or oxygen atom in different environments. The obtained values depend on the number of first neighbors present in each adsorption site. For the systems H/Cu(100) and O/Cu(100), lateral interactions between adatoms were found to be repulsive, while for the H/Ag(100) system, the interactions are attractive, except for the case of four nearest neighbors. Then, with this information, MC simulations and CA approximation were applied for different temperatures. The process was monitored by following the surface coverage as a function of the chemical potential (adsorption isotherm). Interesting behaviors were observed and discussed in terms of the low-temperature phases formed in the adsorbed layer. In addition, a good agreement was found between MC and CA results, especially at high temperatures. At low temperatures, a chessboard-like phase was observed for the systems H/Cu(100) and O/Cu(100).
Palabras clave:
ADSORPTION
,
CLUSTER APPROXIMATION
,
DFT
,
MONTE CARLO SIMULATIONS
,
SURFACES
Archivos asociados
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Identificadores
Colecciones
Articulos(CCT - SAN LUIS)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SAN LUIS
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SAN LUIS
Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos(INFAP)
Articulos de INST. DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Articulos de INST. DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Citación
Sanchez Varretti, Fabricio Orlando; Gómez, Elizabeth del Valle; Avalle, Lucia Bernardita; Bulnes, Fernando Manuel; Gimenez, Maria Cecilia; et al.; Monte Carlo simulations and cluster-exact approximation applied to H/Cu(100),H/Ag(100) and O/Cu(100) systems; Elsevier Science; Applied Surface Science; 500; 1-2020; 144034
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