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

dc.creatorAndrini, Leandro Rubén
dc.creatorSoldano, Germán J.
dc.creatorMariscal, Marcelo M.
dc.creatorRequejo, Félix Gregorio
dc.creatorJoly, Yves
dc.date2019
dc.date2021-05-26T17:41:32Z
dc.date.accessioned2023-07-15T01:49:47Z
dc.date.available2023-07-15T01:49:47Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/119279
dc.identifierissn:0368-2048
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7459749
dc.descriptionWe 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.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectCu-Clusters
dc.subjectFSA-DFT
dc.subjectXANES
dc.subjectFDMNES-code
dc.titleStructure stability of free copper nanoclusters: FSA-DFT Cubuilding and FDM-XANES study
dc.typeArticulo
dc.typePreprint


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