New approach for atomistic modeling of Pd/Cu(110) surface alloy formation

The formation process of Pd/Cu(110) surface alloys is investigated using the Bozzolo-Ferrante-Smith (BFS) method for alloys. A straightforward modeling approach is introduced, ranging from the deposition of one single-Pd atom to the formation of Pd/Cu surface alloy, which helps explain all the exper...

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Detalles Bibliográficos
Autores principales: Garces, J.E., Bozzolo, G.H., Abel, P., Mosca, H.O.
Formato: JOUR
Materias:
Binary alloys
Computer simulation
Mathematical models
Molecular structure
Substrates
Atomistic simulation models
Surface alloys
Palladium alloys
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01694332_v167_n1_p18_Garces
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01694332_v167_n1_p18_Garces
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spelling todo:paper_01694332_v167_n1_p18_Garces2023-10-03T15:07:06Z New approach for atomistic modeling of Pd/Cu(110) surface alloy formation Garces, J.E. Bozzolo, G.H. Abel, P. Mosca, H.O. Binary alloys Computer simulation Mathematical models Molecular structure Substrates Atomistic simulation models Surface alloys Palladium alloys The formation process of Pd/Cu(110) surface alloys is investigated using the Bozzolo-Ferrante-Smith (BFS) method for alloys. A straightforward modeling approach is introduced, ranging from the deposition of one single-Pd atom to the formation of Pd/Cu surface alloy, which helps explain all the experimentally observed features during the surface alloy formation for low coverages. In excellent agreement with all the known experimental observations, the approach sheds light on the exchange mechanism between adatoms and substrate atoms, the formation of Pd-Cu chains and the formation of Cu islands. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01694332_v167_n1_p18_Garces
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Binary alloys
Computer simulation
Mathematical models
Molecular structure
Substrates
Atomistic simulation models
Surface alloys
Palladium alloys
spellingShingle Binary alloys
Computer simulation
Mathematical models
Molecular structure
Substrates
Atomistic simulation models
Surface alloys
Palladium alloys
Garces, J.E.
Bozzolo, G.H.
Abel, P.
Mosca, H.O.
New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
topic_facet Binary alloys
Computer simulation
Mathematical models
Molecular structure
Substrates
Atomistic simulation models
Surface alloys
Palladium alloys
description The formation process of Pd/Cu(110) surface alloys is investigated using the Bozzolo-Ferrante-Smith (BFS) method for alloys. A straightforward modeling approach is introduced, ranging from the deposition of one single-Pd atom to the formation of Pd/Cu surface alloy, which helps explain all the experimentally observed features during the surface alloy formation for low coverages. In excellent agreement with all the known experimental observations, the approach sheds light on the exchange mechanism between adatoms and substrate atoms, the formation of Pd-Cu chains and the formation of Cu islands.
format JOUR
author Garces, J.E.
Bozzolo, G.H.
Abel, P.
Mosca, H.O.
author_facet Garces, J.E.
Bozzolo, G.H.
Abel, P.
Mosca, H.O.
author_sort Garces, J.E.
title New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
title_short New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
title_full New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
title_fullStr New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
title_full_unstemmed New approach for atomistic modeling of Pd/Cu(110) surface alloy formation
title_sort new approach for atomistic modeling of pd/cu(110) surface alloy formation
url http://hdl.handle.net/20.500.12110/paper_01694332_v167_n1_p18_Garces
work_keys_str_mv AT garcesje newapproachforatomisticmodelingofpdcu110surfacealloyformation
AT bozzologh newapproachforatomisticmodelingofpdcu110surfacealloyformation
AT abelp newapproachforatomisticmodelingofpdcu110surfacealloyformation
AT moscaho newapproachforatomisticmodelingofpdcu110surfacealloyformation
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