Journal of Molecular Modeling

, Volume 19, Issue 5, pp 1995–2005 | Cite as

Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach

  • Maurício Chagas da Silva
  • Egon Campos dos Santos
  • Maicon Pierre Lourenço
  • Hélio Anderson DuarteEmail author
Original Paper


Self-consistent-charge density-functional tight-binding (SCC-DFTB) approximated method was employed to investigate the structural, mechanical and electronic properties of the zigzag and armchair nano-fibriform silica (SNTs) and their outer surface organic modified derivatives (MSNTs) with internal radii in the range of 8 to 36 Å. The strain energy curves showed that the nanotubes structures are energetically more stable compared to the respective sheet structures. External hydroxyl dihedral angles in silica nanotubes have small influence, about 0.5 meV.atom−1, in the strain energy curve tendency of those materials favoring the zigzag chirality. The chemical modification of outer surface of SNTs by dimethyl silane group affects their relative stability favoring the armchair chirality in approximately 2 meV.atom−1. MSNTs have axial elastic constants, Young’s moduli, determined at the harmonic approximation, around 100 GPa smaller than the respective SNTs. The Young’s moduli of zigzag and armchair SNTs are in the range of 150–195 GPa and 232–260 GPa, respectively. And for the zigzag and armchair MSNTs these values are in the range of 77–89 and 110–140 GPa, respectively. The SNTs and MSNTs were characterized as insulators with band gaps around 8–10 eV.


Structural and electronic modifications of nano-fibriform silica as a result of dimethyl silane organic functionalization


Nano-fibriform Organic functionalization SCC-DFTB Silica Tight-binding 



We would like to thank to Dr. Cláudio de Oliveira for the initial support of this work and for a copy of his computer program to build the tubular structures from the respective sheet. This work is supported by the Brazilian Initiative National Institute of Science and Technology for Mineral Resources, Water and Biodiversity – INCT-ACQUA ( The support from the Brazilian Agencies Conselho Nacional para o Desenvolvimento Científico e Tecnológico – CNPq and Fundação de Amparo a Pesquisa do Estado de Minas Gerais – FAPEMIG is gratefully acknowledged.

Supplementary material

894_2012_1583_MOESM1_ESM.pdf (15 kb)
ESM 1 (PDF 15 kb)


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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Maurício Chagas da Silva
    • 1
  • Egon Campos dos Santos
    • 1
  • Maicon Pierre Lourenço
    • 1
  • Hélio Anderson Duarte
    • 1
    Email author
  1. 1.Grupo de Pesquisa em Química Inorgânica Teórica, Departamento de QuímicaICEx – Universidade Federal de Minas GeraisBelo HorizonteBrazil

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