Будова груп атомів пари системи Аs-S для створення перспективних матеріалів для автомобільної промисловості

Abstract

Quantum mechanical simulation methods was found two kinds of different isomorphic forms of two- and three-atom clusters of As-S system vapor phase materials: chain and triangular. Nature of their structure was analyzed within the first two coordination spheres as central atoms for sulfur and arsenic. It is shown the possibility of realization in small clusters of a broader spectrum of different short-range order atomic configurations, compared with the condensed phase materials As-S. The calculated length of the different chemical bonds, their energy and bond angles for the clusters are in good agreement with the experimental data. The results of the research can be useful for improving the process of manufacturing fuel for cars. With the help of mathematical modeling, the values of the spatial structure were specified and the energy states of the formation of various phases of di- and triatomic formations of the pair of As-S compound materials were calculated. Such states can be differentiated into two structures: row-like and triangular-like. Analysis of the close-order structure of similar formations indicates the probability of formation of different structures of the 1st and 2nd coordination spheres: ten types of close proximity of central sulfur atoms, fourteen types of close proximity of central arsenic atoms, and nine types of configuration of the location of other particles. The 1st coordination sphere of groups is formed by covalent chemical compounds of all kinds of relations from one-dimensional to three-dimensional with lengths correlating with experimental ones. In base-like compounds, the angles between sulfur chains are 120 or 160 degrees, in arsenic chains - within 90-110 degrees. All bond angles of three-dimensional bonds are close to 60 degrees. In small associations of this system, a more diverse set of atomic configurations is formed in the boundaries of the close neighborhood, in contrast to the condensed formations of the studied compound. At the same time, calculated compounds of small groups, energy states of differentiated chemical compounds correlate with experiment.