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Structural studies of nucleation and growth of Cu and Fe nanoparticles using XAFS simulation

1 Physics Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
2 Physics Department, Faculty of Science, Zagazig University, 44519 Sharkia, Egypt
3 Physics Department, Faculty of Science, Umm AL-Qura University, Makkah, Saudi Arabia

Theoretical models for copper and iron at different cluster sizes have studied by XANES and EXAFS using FEFF9 code, which does both XANES as well as EXAFS calculations in an advanced manner. It was shown that the size of the clusters affects the characteristics of the structure for both Cu and Fe clusters where the structural parameters are affected by the variation of the cluster sizes. XANES results indicated divergence for clusters in sizes close to the lattice parameters for both Cu and Fe. Theoretical XANES and density of states calculations provided detailed insights into the origin of the XANES features for copper and iron. The absorption edge of Cu clusters almost completely reproduces the unoccupied band of p electrons.
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© 2020 the Author(s), licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

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