Computer simulation on the structure and vibrational spectra in GePbOF glass
| Autor: | Jun Takada, Itaru Yasui, Yoshinari Miura, Tokuro Nanba, Akiyoshi Osaka, Takahiro Miyaji |
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| Rok vydání: | 1994 |
| Předmět: |
Diffraction
Chemistry Stereochemistry Coordination number Analytical chemistry chemistry.chemical_element Germanium Condensed Matter Physics Oxygen Electronic Optical and Magnetic Materials Molecular dynamics symbols.namesake Materials Chemistry Ceramics and Composites Tetrahedron symbols Raman spectroscopy Vibrational spectra |
| Zdroj: | Journal of Non-Crystalline Solids. 177:131-136 |
| ISSN: | 0022-3093 |
| DOI: | 10.1016/0022-3093(94)90522-3 |
| Popis: | Oxy-fluoride glasses in the GeO 2 PbOPbF 2 system were prepared and their structure investigated using vibrational spectra, X-ray diffraction and Raman spectra methods. Structural models were constructed by molecular dynamics simulations. In the models obtained, glass networks were formed by GeO 4 tetrahedra and Ge(O,F) 5 and Ge(O,F) 6 polyhedra. Lead entered the networks at PbFPb in the models with high Pb/Ge ratio. The presence of germanium with high coordination numbers of 5 and 6 was supported by radial distribution analyses. GeO bonds in GeO 4 tetrahedra seemed to give bands between 650 and 850 cm −1 (non-bridging oxygen) and between 450 and 650, and between 850 and 950 cm −1 (bridging oxygen). GeO and GeF in Ge(O,F) n ( n > 4) were supposed to contribute the bands observed between 350 and 550 cm −1 in the Raman spectra. |
| Databáze: | OpenAIRE |
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