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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...

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Detalles Bibliográficos
Autores principales: Gu, Jiande, Wang, Jing, Leszczynski, Jerzy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
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