Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3
The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occ...
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| Formato: | article |
| Publicado: |
2007
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| Acceso en línea: | http://dspace.utpl.edu.ec/handle/123456789/19298 |
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