Export file:


  • RIS(for EndNote,Reference Manager,ProCite)
  • BibTex
  • Text


  • Citation Only
  • Citation and Abstract

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.
  Article Metrics

Keywords 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. AIMS Materials Science, 2020, 7(1): 1-8. doi: 10.3934/matersci.2020.1.1


  • 1. Shipway AN, Katz E, Willner I (2000) Nanoparticle arrays on surfaces for electronic, optical, and sensor applications. ChemPhysChem 1: 18-52.    
  • 2. Amos PI, Louis H, Adegoke KA, et al. (2018) Understanding the mechanism of electrochemical reduction of CO2 using Cu/Cu-based electrodes: A review. Asian J Nanosci Mater 1: 183-224.
  • 3. Athanasiou EK, Grass RN, Stark WJ (2006) Large-scale production of carbon-coated copper nanoparticles for sensor applications. Nanotechnology 17: 1668-1673.    
  • 4. Laaksonen A, Talanquer V, Oxtoby DW (1995) Nucleation: measurements, theory, and atmospheric applications. Annu Rev Phys Chem 46: 489-524.    
  • 5. Rehr JJ, Kas JJ, Vila FD, et al. (2010) Parameter-free calculations of X-ray spectra with FEFF9. Phys Chem Chem Phys 12: 5503-5513.    
  • 6. Mathew K, Zheng C, Winston D, et al. (2018) High-throughput computational X-ray absorption spectroscopy. Figshare https://doi.org/10.6084/m9.figshare.c.3946561.
  • 7. Wyckoff RWG (1963) Crystal Structures, 2 Eds., New York: John Wiley and Sons, 1: 7-83.
  • 8. Swilem Y (2013) EXAFS studies of nanostructured finemet-type alloys. Cryst Res Technol 48: 374-380.    
  • 9. Swilem Y, Sobczak E, Nietubyć R, et al. (2005) EXAFS analysis of nanocrystallization process in Fe85Zr7B6Cu2 alloys by using cumulant method. Physica B 364: 71-77.    
  • 10. Ravel B, Newville M (2005) ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. J Synchrotron Rad 12: 537-541.    
  • 11. Bazin D, Rehr JJ (2003) Limits and advantages of X-ray absorption near edge structure for nanometer scale metallic clusters. J Phys Chm B 107: 12398-12402.    
  • 12. Lalena JN, Cleary DA (2010) Principles of Inorganic Mmaterials Design, 2 Eds., Hoboken: John Wiley and Sons, 1: 109-132.
  • 13. Hahn JE, Scott RA, Hodgson KO, et al. (1982) Observation of an electric quadrupole transition in the X-ray absorption spectrum of a Cu(II) complex. Chem Phys Lett 88: 595-598.    


Reader Comments

your name: *   your email: *  

© 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)

Download full text in PDF

Export Citation

Copyright © AIMS Press All Rights Reserved