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

Yahia Swilem; Hanan AL-Otaibi; Yahia Swilem; Hanan AL-Otaibi

doi:10.3934/matersci.2020.1.1

AIMS Materials Science

2020, Volume 7, Issue 1: 1-8. doi: 10.3934/matersci.2020.1.1

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Research article

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

Yahia Swilem ^{1,2
,
,},
Hanan AL-Otaibi ^1,3

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

Received: 16 October 2019 Accepted: 26 December 2019 Published: 03 January 2020

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.
- EXAFS,
- XANES,
- structure of nano-cluster,
- Fe and Cu nano-particles,
- metallic nanoparticle
Citation: Yahia Swilem, Hanan AL-Otaibi. Structural studies of nucleation and growth of Cu and Fe nanoparticles using XAFS simulation[J]. AIMS Materials Science, 2020, 7(1): 1-8. doi: 10.3934/matersci.2020.1.1

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Abstract

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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