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https://dspace.uzhnu.edu.ua/jspui/handle/lib/4318
Title: | SIMULATION OF RAMAN SPECTRA OF AsxS100-x GLASSES BY THE RESULTS OF AB INITIO CALCULATIONS OF AsnSm CLUSTERS VIBRATIONS |
Authors: | Holomb, R.M. Mitsa, V.M. Міца, Володимир Михайлович |
Keywords: | As-S glasses, Raman spectra simulation, Cluster vibrations |
Issue Date: | 2004 |
Abstract: | We here present ab initio calculations on small AsnSm clusters that are building blocks for the formation of continuous random networks (CRN) generally found in AsxS100-x glasses. The calculations were performed by density functional theory (DFT). Geometries, vibrational frequencies, Raman intensities for the clusters have been calculated using the modified Stuttgart RLC ECP basis set at DFT/B3LYP level. Using the calculated and experimental data the relative contributions of different small clusters in the glasses structure matrix and the implications are discussed. |
Type: | Text |
Publication type: | Стаття |
URI: | https://dspace.uzhnu.edu.ua/jspui/handle/lib/4318 |
Appears in Collections: | Наукові публікації кафедри інформаційних управляючих систем та технологій |
Files in This Item:
File | Description | Size | Format | |
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05_OptAdvMat-2004.pdf | 113.84 kB | Adobe PDF | View/Open |
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