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A.V. DALEKOREY1, V.P. IVANYTSKY1, V.S. KOVTUNENKO1, R.O. MESHKO1
- National Universiry of Uzhhorod, Engineering department, 88000, Uzhhorod, Ukraine
The self-consistent field (SCF), spin-unrestricted methods (UHF) and density functional theory (DFT) methods have been applied for first-principles calculations on small AsnSm atomic clusters of As-S materials vapor phase. 7 two-atomic and 17 three-atomic probable isomeric forms of clusters have been studied among which 10 have the lowest formation energy and may be stable in the vapor phase. It has been revealed that the energy per one atom for the most stable two-and three – atomic AsnSm clusters is within the range from 1.9 to 2.3 eV/atom with the average value of ~2.1 eV/atom. The calculated chemical bonds energies in AsnSm clusters agree well with the experimental data available. The efficiency of combining the experimental mass-spectroscopic studies with quantum-mechanical calculations to study the structure and energy of vapor flows particles under evaporation of covalent chalcogenide materials has been shown..
Arsenic-sulfur clusters, Mass-spectroscopy, Chemical bonds energy.
Submitted at: June 9, 2015
Accepted at: April 5, 2016
A.V. DALEKOREY, V.P. IVANYTSKY, V.S. KOVTUNENKO, R.O. MESHKO, The formation energies of the clusters of As-S materials vapor phase, Journal of Optoelectronics and Advanced Materials Vol. 18, Iss. 3-4, pp. 301-309 (2016)
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