The SCTMS project received support from the RFBR and the National Natural Science Foundation of China 
14 December 2020

20201216-01The project of the director of SCTMS Prof. Vladislav Blatov became one of 60 winners of the fundamental projects competition of the RFBR and the National Natural Science Foundation of China. All in all there were 306 applications. The research team of the center will predict new inorganic electrides.

Project number 21-57-53003 "Development of a hybrid topological-quantum-mechanical method for predicting new inorganic electrides" will be carried out within two years; the scientific team of the project will include 10 employees of the SCTMS. From the Chinese side, the project will be carried out by employees of the School of Materials Science and Engineering of the North-West Polytechnic University (NPU, Xi'an) under the guidance of Prof. Junjie Wang.

The process of realisation of the project implies the development and testing of a combined method for predicting new electrides, including the analysis of geometric-topological correlations "composition-structure-property", predicting, basing on them, substances, potentially possessing the properties of electrons, and subsequent precision quantum-mechanical modeling of these properties in selected substances.

Electrides are a new class of chemical compounds and they are considered as unusual salts from the point of view of classical chemistry, since their isolated electrons behave like anions. Electrides are of interest not only for theoretical chemistry and crystal chemistry, they also have special physical and chemical properties. They are excellent electron emitters, excellent catalysts, and powerful reducing agents. Unfortunately, most of the known electrides are unstable organic substances that decompose at temperatures exceeding -40C. The discovery of inorganic electrides has partially solved the problem of their instability. However, so far only a few examples have been found, and therefore the search for new inorganic electrides is an urgent task. A Chinese project participant theoretically predicted and experimentally discovered several inorganic electrides, but a systematic search for them requires such automated method that allows screening tens of thousands of compounds, information on the structure of which is available in crystal-structure databases. The development of such methods is within the competence of the Russian project participant.

“This is not our first international project supported by the RFBR,” comments Prof. Vladislav Blatov, “but this is a significant project for our cooperation with our eastern neighbor. Recently, a Sino-Russian Joint Innovation Center was established at SCTMS, the main task of which is the development of scientific and technical cooperation with Chinese universities and innovative enterprises, and Samara Polytech entered into an agreement with NPU on the program of academic exchange of students and postgraduates. This first joint project with our Chinese colleagues will certainly contribute to the further strengthening of our scientific contacts. I am a visiting professor at NPU and next year we, together with the Chinese co-leader of the project, Professor Junjie Wang, are planning to enrol the first set of our postgraduates, some of whom will work in this project."

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