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DC Field | Value | Language |
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dc.contributor.author | Holomb, R.M. | - |
dc.contributor.author | Mitsa, V.M. | - |
dc.contributor.author | Міца, Володимир Михайлович | uk |
dc.date.accessioned | 2015-10-11T11:54:14Z | - |
dc.date.available | 2015-10-11T11:54:14Z | - |
dc.date.issued | 2004 | - |
dc.identifier.uri | https://dspace.uzhnu.edu.ua/jspui/handle/lib/4318 | - |
dc.description.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. | uk |
dc.language.iso | en | uk |
dc.subject | As-S glasses | uk |
dc.subject | Raman spectra simulation | uk |
dc.subject | Cluster vibrations | uk |
dc.title | SIMULATION OF RAMAN SPECTRA OF AsxS100-x GLASSES BY THE RESULTS OF AB INITIO CALCULATIONS OF AsnSm CLUSTERS VIBRATIONS | uk |
dc.type | Text | uk |
dc.pubType | Стаття | uk |
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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