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

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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Bibliographic Details
Main Authors: Emiliano Poli, Joshua D. Elliott, Sergey K. Chulkov, Matthew B. Watkins, Gilberto Teobaldi
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-04-01
Series:Frontiers in Chemistry
Subjects:
inorganic nanotubes
imogolite nanotubes
defects
DFT
TD-DFT
optical properties
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00210/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00210/full

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