Computer modelling of the energies and vibrational properties of hydroxyl groups in a- and B-Mg2SiO4
The structure, formation energies and infrared (IR) active vibrational modes of hydrous defects in the iron free end members of two of the most important minerals of the Earth's mantle, a- and B-Mg2SiO4, are studied by atomic-scale computational modelling in order to identify the hydrogen incor...
| Main Authors: | , , |
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| Format: | Journal Article |
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E.Schweizerbart'sche Velagsbuchhandlung
2006
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| Subjects: | |
| Online Access: | http://www.schweizerbart.de/journals/ejm/ http://hdl.handle.net/20.500.11937/6478 |