Self-consistent-charge density-functional tight-binding molecular dynamics simulations of amorphous TiO2 growth

Molecular dynamics simulations based on self-consistent-charge density-functional tight-binding (SCC-DFTB) energies indicate that upon a single molecular TiO2 impact onto the amorphous TiO2 surface the resulting structure becomes more disordered as demonstrated by calculated pair distribution functions from corresponding trajectories. The obtained results agree well with previous ones using classical modeling and may serve as a benchmark for further development and validation of new forms of empirical potentials.