Authors: N.N. Linh, V.V. Hoang and H. Zung
Affilation: Institute of Technology, National Univ. of HochiMinh City., Viet Nam
Pages: 324 - 327
Keywords: amorphous alumino-silicate nanoparticles, computer simulations
Structural properties of amorphous Al2O3.2SiO2 (AS2) spherical nanoparticles have been studied in a model with different sizes of 2nm, 3nm, 4nm and 5nm under periodic boundary conditions with the Born-Mayer type pair potentials [1,2] via molecular dynamics (MD) simulation. Structural properties have been analyzed in detail through the partial radial distribution functions (PRDF), coordination number distribution, bond-angle distributions and interatomic distances. Moreover, the radial density profiles in nanoparticles were also obtained. Calculations show that size effects on structure of a model are significant and calculated data differ from those obtained previously in the bulk one. We find that as the size larger than 3nm, amorphous AS2 nanoparticle has a distorted tetrahedral network structure with the mean coordination number and . The existence of triclusters in nanoparticles and size dependence of tricluster composition have been found and discussed. Furthermore, surface structure and surface energy of nanoparticles have been obtained and presented.