"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

The formation energies of the clusters of As-S materials vapor phase

A.V. DALEKOREY1, V.P. IVANYTSKY1, V.S. KOVTUNENKO1, R.O. MESHKO1

Affiliation

  1. National Universiry of Uzhhorod, Engineering department, 88000, Uzhhorod, Ukraine

Abstract

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..

Keywords

Arsenic-sulfur clusters, Mass-spectroscopy, Chemical bonds energy.

Submitted at: June 9, 2015
Accepted at: April 5, 2016

Citation

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)