The surface structure of liquid and amorphous aluminosilicate nanoparticles of

composition Al2O3·2SiO2 was investigated in a model of different sizes ranging

from 2.0 to 5.0nm with the Born–Mayer type pair potential under non-periodic

boundary conditions. Models were obtained by cooling from the melts at a constant

density of 2.6gcm−3 via molecular dynamics simulation. The surface structure was

investigated via the coordination number, bond-angle distributions and structural point defects. Calculations showed that surface effects on surface static and

thermodynamic properties of models were significant according to the change in

the number of Al atoms in the surface layers. Evolution of the local environment of

oxygen in the surface shell of nanoparticles upon cooling from the melt toward the

glassy state was also found and discussed. In addition, the nanosize dependence of

the glass transition temperature was presented.

Surface Structure and Structural Point Defects of Liquid and Amorphous

Aluminosilicate Nanoparticles. N.N.Linh, V.V.Hoang: Journal of Physics -

Condensed Matter, 2008, 20[26], 265005