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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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Poli, Emiliano, Elliott, Joshua D., Chulkov, Sergey K., Watkins, Matthew B., Teobaldi, Gilberto
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2019
Assuntos:
Chemistry
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6469436/
https://ncbi.nlm.nih.gov/pubmed/31024896
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2019.00210
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