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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Detalles Bibliográficos
Autores principales: Guevara, Alejandro Javier, Parisi, Francisco Eduardo Alberto, Llois, Ana María, Weissmann, Mariana
Publicado: 1997
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v55_n19_p13283_Guevara
http://hdl.handle.net/20.500.12110/paper_01631829_v55_n19_p13283_Guevara
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01631829_v55_n19_p13283_Guevara
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spelling paper:paper_01631829_v55_n19_p13283_Guevara2023-06-08T15:13:51Z Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization Guevara, Alejandro Javier Parisi, Francisco Eduardo Alberto Llois, Ana María Weissmann, Mariana 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. 1997 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v55_n19_p13283_Guevara 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)
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.
author Guevara, Alejandro Javier
Parisi, Francisco Eduardo Alberto
Llois, Ana María
Weissmann, Mariana
spellingShingle Guevara, Alejandro Javier
Parisi, Francisco Eduardo Alberto
Llois, Ana María
Weissmann, Mariana
Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization
author_facet Guevara, Alejandro Javier
Parisi, Francisco Eduardo Alberto
Llois, Ana María
Weissmann, Mariana
author_sort Guevara, Alejandro Javier
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
publishDate 1997
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v55_n19_p13283_Guevara
http://hdl.handle.net/20.500.12110/paper_01631829_v55_n19_p13283_Guevara
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AT parisifranciscoeduardoalberto electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
AT lloisanamaria electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
AT weissmannmariana electronicpropertiesoftransitionmetalclustersconsiderationofthespilloverinabulkparametrization
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