Scientists from Russia and China discovered a host of new and unexpected nanoparticles and found a way to control their composition and properties that break ground in the use of nanoparticles. The results of their study were published in Physical Chemistry Chemical Physics journal.

Micro objects, such as nanoparticles , can differ a lot from macro objects (crystals, glasses) in terms of chemical composition and properties. The two pillars that the nanotechnology rests upon are the wide diversity of properties that nanoparticles of the same material (for example, silicon oxide) but of varying sizes, and the ability to control its properties. However, both experimental and theoretical research into the structure and composition of nanoparticles encounters major difficulties.

Using the USPEX evolutionary algorithm developed by Artem R. Oganov, professor at Skoltech and MIPT, scientists from China and Russia studied a wide range of nanoparticle compositions and in particular examined two classes of nanoparticles essential for catalysis: iron-oxygen and cerium-oxygen.

Magic nanoparticles

They discovered that the so-called "magic nanoparticles" that display enhanced stability can have unexpected chemical compositions, for example, Fe6O4, Fe2O6, Fe4O14, Ce5O6, and Ce3O12. Oxygen-rich nanoparticles, such as Fe4O14, stable at normal conditions, may explain carcinogenicity of oxide nanoparticles. Scientists have quantitatively explored how the compositions vary by the temperature or partial pressure of oxygen.

" Stable nanoclusters can possess strange and unexpected chemical compositions (for example, Si4O18 or Ce3O12) at normal conditions, while these crystals are usually found at extreme conditions," says Xiaohu Yu, the first author of this work , Associate Professor of Shaanxi University of Technology and former member of the Oganov lab in MIPT.