Structural, electronic and mechanical properties of inner surface modified imogolite nanotubes

Structural, electronic and mechanical properties of inner surface modified imogolite nanotubes

The electronic, structural and mechanical properties of the modified imogolites have been investigated using self consistent charge-density functional-tight binding method with a posteriori treatment of the dispersion interaction (SCC-DFTB-D). The zigzag (12,0) imogolite has been used as the initial...

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Bibliographic Details
Main Authors: Maurício Chagas Da Silva, Egon Campos Dos Santos, Maicon Pierre Lourenço, Mateus Pereira Gouvea, Hélio Anderson Duarte
Format: Article
Language:English
Published: Frontiers Media S.A. 2015-03-01
Series:Frontiers in Materials
Subjects:
Functionalization
band gap
SCC-DFTB
imogolite
Young modulus
Dehydroxylation
Online Access:http://journal.frontiersin.org/Journal/10.3389/fmats.2015.00016/full

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