The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study

We report a combined non-local (PBE-TC-LRC) Density Functional Theory (DFT) and linear-response time-dependent DFT (LR-TDDFT) study of the structural, electronic, and optical properties of the cation-vacancy based defects in aluminosilicate (AlSi) imogolite nanotubes (Imo-NTs) that have been recentl...

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Detalles Bibliográficos
Autores principales: Poli, Emiliano, Elliott, Joshua D., Chulkov, Sergey K., Watkins, Matthew B., Teobaldi, Gilberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6469436/
https://www.ncbi.nlm.nih.gov/pubmed/31024896
http://dx.doi.org/10.3389/fchem.2019.00210

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6469436/
https://www.ncbi.nlm.nih.gov/pubmed/31024896
http://dx.doi.org/10.3389/fchem.2019.00210

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