Eur. Phys. J. D 49, 325-332 (2008)
https://doi.org/10.1140/epjd/e2008-00168-1

Structural properties of amorphous Fe₂O₃ nanoparticles

¹ Comp. Physics Lab, Dept. of Physics, College of Natural Science, HochiMinh City National University, 227 Nguyen Van Cu Str., Distr. 5, HoChiMinh City, Vietnam
² Dept. of Physics, Institute of Technology, HochiMinh City National University, 268 Ly Thuong Kiet Str., Distr. 10, HoChiMinh City, Vietnam
³ Dept. of Science and Technology, HochiMinh City National University, Linh Trung Ward, Thu Duc Distr., HoChiMinh City, Vietnam

Corresponding author: ^a khanhxg@gmail.com

Received: 30 May 2008
Revised: 21 July 2008
Published online: 29 August 2008

Abstract

We have investigated the microstructure of amorphous Fe₂O₃ nanoparticles by using molecular dynamics (MD) simulations. Non-periodic boundary conditions with Born-Mayer type pair potentials were used to simulate a spherical model of different diameters of 2, 3, 4 and 5 nm. Structural properties of an amorphous model obtained at 350 K have been analyzed in detail through the partial radial distribution functions (PRPFs), coordination number distributions, bond-angle distributions and interatomic distances. Calculations showed that structural characteristics of the model are in qualitative agreement with the experimental data. The observation of a large amount of structural defects as the particle size is decreased suggested that surface structure strongly depends on the size of nanoparticles. In addition, surface structure of amorphous Fe₂O₃ nanoparticles have been studied and compared with that observed in the core and in the bulk counterpart. Radial density profiles and stoichiometry in amorphous Fe₂O₃ nanoparticles were also found and discussed.