A First-Principle Study on Size-Dependent Thermodynamic Properties of Small TiO2 Nanoclusters

Thermodynamic properties of titanium dioxide (TiO2)n (n = 1–6) nanoparticles were studied by first-principle molecular dynamics (MD) simulation. The configurations for (TiO2)n (n = 1–6) nanoparticles with global minimum energies can be initially obtained by MD simulation combined with the fast inertial relaxation engine algorithm. These structures can be further refined by density functional theory simulation. The variation of internal energies and Lindemann criteria with the simulation temperature was used to indicate the occurring of phase change for (TiO2)n (n = 1–6) nanoparticles. The effect of size and geometry on the thermodynamic properties of TiO2 nanoparticles was also found.