Termination Effects in Aluminosilicate and Aluminogermanate Imogolite Nanotubes: A Density Functional Theory Study

Termination Effects in Aluminosilicate and Aluminogermanate Imogolite Nanotubes: A Density Functional Theory Study

We investigate termination effects in aluminosilicate (AlSi) and aluminogermanate (AlGe) imogolite nanotubes (NTs) by means of semi-local and range-corrected hybrid Density Functional Theory (DFT) simulations. Following screening and identification of the smallest finite model capable of accommodati...

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Bibliographic Details
Main Authors: Emiliano Poli, Joshua D. Elliott, Ziwei Chai, Gilberto Teobaldi
Format: Article
Language:English
Published: MDPI AG 2020-11-01
Series:Crystals
Subjects:
inorganic nanotubes
imogolite nanotubes
DFT
surface terminations
Online Access:https://www.mdpi.com/2073-4352/10/11/1051

Internet

https://www.mdpi.com/2073-4352/10/11/1051

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