SIMULATION OF RAMAN SPECTRA OF As.Sloo-x GLASSES BY THE RESULTS OF AB INITIO CALCULATIONS OF ANS. CLUSTERS VIBRATIONS
We here present ab initio calculations on small AsnS', clusters that are building blocks for the formation of continuous random networks (CRN) generally found in As.Sioo-. glasses. The calculations were performed by density functional theory (DFT). Geometries, vibrational frequencies, Raman int...
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| Published in: | Journal of Optoelectronics and Advanced Materials Vol. 6; no. 4; pp. 1177 - 1184 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
01-12-2004
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| Online Access: | Get full text |
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| Summary: | We here present ab initio calculations on small AsnS', clusters that are building blocks for the formation of continuous random networks (CRN) generally found in As.Sioo-. 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. |
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| Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 content type line 23 ObjectType-Feature-1 |
| ISSN: | 1454-4164 |