Abstract: The thermodynamics properties of TinO2n (n = 1–6) nanoparticles are investigated by first-principle molecular dynamics simulation. The configurations for TinO2n (n = 1–6) nanoparticles with global minimum energies can be first obtained by molecular dynamics simulation combining the FIRE algorithm. These structures were further refined by the density functional theory simulation. The effect of size and geometry on the thermodynamics properties of TiO2 nanoparticles was also found.

Key words: first-principle molecular dynamics, Vienna ab initio simulation package, titania, nanoparticle, melting point