Modeling of chalcogenide glass structures before and after laser illumination, based on mass spectroscopy data

Abstract

In this communication we present the results of computational modeling of molecular units as AsmSn registered by mass spectrometry in the As2S3:Snx glasses before and after laser illumination. Using HyperChem Computational Chemistry program we obtained 3D structures, with global minimum energy conformation for following molecules: As4 (3.47); S8 (4.44); As4S3 (11.87); As2S5 (14.36); As2S4 (17.62); As2S6 (19.11); As4S4 (21.88); As4S5 (24.98); As2S3 (25.81); As4S6 (43.13). The model of the As2S3:Sn0.1 glasses, using 200 As atoms, 300 S atoms and 10 Sn atoms for computational modeling, is presented too. Such model shows that a tin atom may be bonded in two ways: when the tin atoms are common for two rings with 12 atoms and when the tin atom are bonded between the layer of the glassy network. When the tin atom are insert in the network rings for 12 atoms the structural model shows the more compact packing of the atoms.