SIZE EFFECTS ON STRUCTURE OF AMORPHOUS Al2O3 NANOPARTICLES

Abstract

Structural properties of spherical have been studied in a model with different size of 2nm, 4nm and 5nm under non-periodic boundary conditions with the pairwise interatomic potentials proposed by Born-Mayer. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous nanoparticle obtained at 350 K have been analyzed in details through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Calculations show that size effects on structure of amorphous Al2O3 nanoparticles are significant in that. Moreover, surface and core structure of a nanoparticle have been obtained and presented.