Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study

We present ab initio simulations of X-ray Absorption Near-Edge Structure (XANES) spectra, performed on model clusters built by fast simulated annealing and optimized by Density Functional Theory (DFT) minimization. As is known, larger stability of Cu clusters with 20 atoms was found in comparison wi...

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Detalles Bibliográficos
Autores principales: Andrini, Leandro Rubén, Soldano, Germán J., Mariscal, Marcelo M., Requejo, Félix Gregorio, Joly, Yves
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2019
Materias:
Química
Cu-Clusters
FSA-DFT
XANES
FDMNES-code
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/119279
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-119279
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Cu-Clusters
FSA-DFT
XANES
FDMNES-code
spellingShingle Química
Cu-Clusters
FSA-DFT
XANES
FDMNES-code
Andrini, Leandro Rubén
Soldano, Germán J.
Mariscal, Marcelo M.
Requejo, Félix Gregorio
Joly, Yves
Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
topic_facet Química
Cu-Clusters
FSA-DFT
XANES
FDMNES-code
description We present ab initio simulations of X-ray Absorption Near-Edge Structure (XANES) spectra, performed on model clusters built by fast simulated annealing and optimized by Density Functional Theory (DFT) minimization. As is known, larger stability of Cu clusters with 20 atoms was found in comparison with those with 19 and 21 atoms. Based on this knowledge, we show the sensitivity of the XANES technique on the number of atoms n, (c.a 20), and on the morphology of the Cun nanoclusters. For this study we used both L3 and K edges and found the former more sensitive. In addition, in the case of the K XANES edge, we carry out the simulations using four different methods, to observe their performance in arrays of a few atoms. Even more, we obtain a good agreement between our results and previous predictions on the HOMO-LUMO gaps for these systems.
format Articulo
Preprint
author Andrini, Leandro Rubén
Soldano, Germán J.
Mariscal, Marcelo M.
Requejo, Félix Gregorio
Joly, Yves
author_facet Andrini, Leandro Rubén
Soldano, Germán J.
Mariscal, Marcelo M.
Requejo, Félix Gregorio
Joly, Yves
author_sort Andrini, Leandro Rubén
title Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
title_short Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
title_full Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
title_fullStr Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
title_full_unstemmed Structure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
title_sort structure stability of free copper nanoclusters: fsa-dft cubuilding and fdm-xanes study
publishDate 2019
url http://sedici.unlp.edu.ar/handle/10915/119279
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