Practical Data Science over Nanoparticles

In this work, we analyse the correlations between structural and electronic properties of anatase, brookite and rutile phases TiO2 nanoparticles (NPs) using data science techniques. For this purpose, we use the geometries of three phases TiO2 NPs under heat treatment obtained from molecular dynamics (MD) simulations in the frame of DFTB+ code. We investigate the relationships among electronic properties of TiO2 and order parameter R or segregation phenomena & nearest number contacts n. In this architecture, the correlations among HOMO, LUMO, Energy gap (Eg), Fermi energy (Ef), R and n have been analyzed.