Dramatic Differences between the Energy Landscapes of SiO and SiS Zeotype Materials.
The article discusses the energy landscape of tetrahedral sulfide (TS) materials, which carried out periodic density functional theory (DFT) calculations on SiS materials. It performed similar calculations on silicon dioxide versions of the same crystals where total energies and optimized geometries...
| Publicado en: | Journal of the American Chemical Society Vol. 129; no. 42; pp. 12588 - 12590 |
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| Autores principales: | , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
10/24/2007
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | The article discusses the energy landscape of tetrahedral sulfide (TS) materials, which carried out periodic density functional theory (DFT) calculations on SiS materials. It performed similar calculations on silicon dioxide versions of the same crystals where total energies and optimized geometries of the different silicon dioxide and SiS materials were found. It inferred that targeting sulfide chemistry could highly productive in nanoporous structures. |
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