Structure and Properties of Nanosilicates with Olivine (Mg₂SiO₄)N and Pyroxene (MgSiO₃)N Compositions

= 1-10. To ensure the reliability of our searches, we develop a new interatomic potential that has been especially tuned for nanosilicates. Subsequently, we refine these searches and calculate a range of physicochemical properties of the most stable nanoclusters using accurate density functional theory based electronic structure calculations. We report a detailed analysis of structural and energy properties, charge distributions, and infrared vibrational spectra, where in all cases we compare our finding for nanosilicates with those of the corresponding bulk silicate crystals. For most properties considered, we find large differences with respect to the bulk limit, underlining the limitations of a top-down approach for describing these species. Overall, our work provides a new platform for an accurate and detailed understanding of nanoscale silicates.