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Title: Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes

Abstract

Periodic density functional theory calculations with the B3LYP hybrid functional and all-electron Gaussian basis set were performed to simulate the structural and electronic properties as well as the strain and formation energies of single-walled ZnO nanotubes (SWZnONTs) and Carbon nanotubes (SWCNTs) with different chiralities as functions of their diameters. For all SWZnONTs, the band gap, strain energy, and formation energy converge to ~4.5 eV, 0.0 eV/atom, and 0.40 eV/atom, respectively. This result suggests that the nanotubes are formed more easily from the surface than from the bulk. For SWCNTs, the strain energy is always positive, while the formation energy is negative for armchair and zigzag nanotubes, therefore suggesting that these types of nanotubes can be preferentially formed from the bulk. The electronic properties of SWCNTs depend on the chirality; all armchair nanotubes are metallic, while zigzag and chiral nanotubes can be metallic or semiconducting, depending on the n and m vectors. - Graphical abstract: DFT/B3LYP were performed to simulate the structural and electronic properties as well as the strain and formation energies of SWZnONTs and SWCNTs with different chiralities as functions of their diameters. - Highlights: • The energies of SWZnONTs converge for chirality with diameters up 20 Å. •more » SWCNTs electronic properties depend on the chirality. • The properties of SWZnONTs are very similar to those of monolayer surface.« less

Authors:
 [1];  [2];  [3];  [4];  [1]
  1. Modeling and Molecular Simulations Group, São Paulo State University, UNESP, 17033-360 Bauru, SP (Brazil)
  2. Federal Institute of Education, Science and Technology of Sertão Pernambucano, 56400-000 Floresta, PE (Brazil)
  3. Chemistry Department, Federal Technological University of Paraná, 86036-370 Londrina, PR (Brazil)
  4. São Paulo State University, Chemistry Institute, UNESP, 14801-907 Araraquara, SP (Brazil)
Publication Date:
OSTI Identifier:
22584053
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 237; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON NANOTUBES; CHIRALITY; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONS; FORMATION HEAT; HYBRIDIZATION; STRAINS; SURFACES; ZINC; ZINC OXIDES

Citation Formats

Marana, Naiara L., Albuquerque, Anderson R., La Porta, Felipe A., Longo, Elson, and Sambrano, Julio R. Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes. United States: N. p., 2016. Web. doi:10.1016/J.JSSC.2016.01.017.
Marana, Naiara L., Albuquerque, Anderson R., La Porta, Felipe A., Longo, Elson, & Sambrano, Julio R. Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes. United States. doi:10.1016/J.JSSC.2016.01.017.
Marana, Naiara L., Albuquerque, Anderson R., La Porta, Felipe A., Longo, Elson, and Sambrano, Julio R. Sun . "Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes". United States. doi:10.1016/J.JSSC.2016.01.017.
@article{osti_22584053,
title = {Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes},
author = {Marana, Naiara L. and Albuquerque, Anderson R. and La Porta, Felipe A. and Longo, Elson and Sambrano, Julio R.},
abstractNote = {Periodic density functional theory calculations with the B3LYP hybrid functional and all-electron Gaussian basis set were performed to simulate the structural and electronic properties as well as the strain and formation energies of single-walled ZnO nanotubes (SWZnONTs) and Carbon nanotubes (SWCNTs) with different chiralities as functions of their diameters. For all SWZnONTs, the band gap, strain energy, and formation energy converge to ~4.5 eV, 0.0 eV/atom, and 0.40 eV/atom, respectively. This result suggests that the nanotubes are formed more easily from the surface than from the bulk. For SWCNTs, the strain energy is always positive, while the formation energy is negative for armchair and zigzag nanotubes, therefore suggesting that these types of nanotubes can be preferentially formed from the bulk. The electronic properties of SWCNTs depend on the chirality; all armchair nanotubes are metallic, while zigzag and chiral nanotubes can be metallic or semiconducting, depending on the n and m vectors. - Graphical abstract: DFT/B3LYP were performed to simulate the structural and electronic properties as well as the strain and formation energies of SWZnONTs and SWCNTs with different chiralities as functions of their diameters. - Highlights: • The energies of SWZnONTs converge for chirality with diameters up 20 Å. • SWCNTs electronic properties depend on the chirality. • The properties of SWZnONTs are very similar to those of monolayer surface.},
doi = {10.1016/J.JSSC.2016.01.017},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 237,
place = {United States},
year = {2016},
month = {5}
}