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Structure and Energetics of (111) Surface of γ-Al(2)O(3): Insights from DFT Including Periodic Boundary Approach
[Image: see text] The (111) surface of γ-alumina has been reexamined, and a new (111) surface model has been suggested. The local structure of this new surface of γ-alumina, (111)(n), has been optimized by the density functionals along with the full electron basis sets by using periodic boundary con...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641313/ https://www.ncbi.nlm.nih.gov/pubmed/31458500 http://dx.doi.org/10.1021/acsomega.7b01921 |