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В. С. Ковтуненко
«Структура дво- та триатомових кластерів парової фази матеріялів системи As–S»
221–234 (2016)

PACS numbers: 31.15.E-, 31.15.X-, 33.15.Dj, 33.15.Fm, 33.15.Ta, 36.40.Mr, 61.46.Bc

By means of the quantum-mechanical simulation methods, two kinds of different isomorphic forms of two- and three-atom clusters of As–S system vapour phase materials are found, namely, chain and triangular ones. Nature of their structure is analysed within the first two co-ordination spheres for the sulphur and arsenic atoms as central ones. As shown, there is the possibility of realization of a broader spectrum of different short-range order atomic configurations in small clusters as compared with the condensed phases of As–S materials. The calculated lengths of the different chemical bonds, their energy, and interbond angles for the clusters are in a good agreement with experimental data.