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

ANDRINI, LEANDRO; SOLDANO, GERMÁN J.; MARISCAL, MARCELO M.; REQUEJO, FÉLIX G.; JOLY, YVES

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2019 vol. 235 p. 1 - 7

0368-2048

Abstract     We present ab initiosimulations of X-ray Absorption Near-Edge Structure (XANES) spectra, performedon model clusters built by fast simulated annealing and optimized by DensityFunctional Theory (DFT) minimization. As is known, larger stability of Cuclusters with 20 atoms was found in comparison with those with 19 and 21 atoms.Based on this knowledge, we show thesensitivity 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 Kedges and found the former more sensitive. In addition, in the case of the K XANESedge, we carry out the simulations using four different methods, to observetheir performance in arrays of a few atoms. Evenmore, we obtain a good agreement between our results and previous predictionson the HOMO-LUMO gaps for these systems.