Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization

We calculate the electronic structure of 3d transition-metal clusters with a model Hamiltonian that takes into account electron spillover at the cluster surface and uses bulk parameter values for the interactions. We perform calculations for fcc and bcc clusters of up to 177 atoms making use of symm...

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Autores principales: Guevara, J., Parisi, F., Llois, A.M., Weissmann, M.
Formato: JOUR
Lenguaje:English
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01631829_v55_n19_p13283_Guevara
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01631829_v55_n19_p13283_Guevara2023-10-03T15:01:46Z Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization Guevara, J. Parisi, F. Llois, A.M. Weissmann, M. We calculate the electronic structure of 3d transition-metal clusters with a model Hamiltonian that takes into account electron spillover at the cluster surface and uses bulk parameter values for the interactions. We perform calculations for fcc and bcc clusters of up to 177 atoms making use of symmetry properties. We obtain magnetic moments and ionization potentials for Ni, Co, and Fe clusters, and compare with different experimental results inferring that the essential features of the electronic and magnetic properties are reproduced, starting from an spd-bulk parametrization, if a realistic approach for electron spillover is considered. Fil:Guevara, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Parisi, F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Weissmann, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR English info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01631829_v55_n19_p13283_Guevara
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language English
orig_language_str_mv English
description We calculate the electronic structure of 3d transition-metal clusters with a model Hamiltonian that takes into account electron spillover at the cluster surface and uses bulk parameter values for the interactions. We perform calculations for fcc and bcc clusters of up to 177 atoms making use of symmetry properties. We obtain magnetic moments and ionization potentials for Ni, Co, and Fe clusters, and compare with different experimental results inferring that the essential features of the electronic and magnetic properties are reproduced, starting from an spd-bulk parametrization, if a realistic approach for electron spillover is considered.
format JOUR
author Guevara, J.
Parisi, F.
Llois, A.M.
Weissmann, M.
spellingShingle Guevara, J.
Parisi, F.
Llois, A.M.
Weissmann, M.
Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
author_facet Guevara, J.
Parisi, F.
Llois, A.M.
Weissmann, M.
author_sort Guevara, J.
title Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
title_short Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
title_full Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
title_fullStr Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
title_full_unstemmed Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
title_sort electronic properties of transition-metal clusters: consideration of the spillover in a bulk parametrization
url http://hdl.handle.net/20.500.12110/paper_01631829_v55_n19_p13283_Guevara
work_keys_str_mv AT guevaraj electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
AT parisif electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
AT lloisam electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
AT weissmannm electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
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