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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Marana, Naiara L. [1] ; Albuquerque, Anderson R. [2] ; La Porta, Felipe A. [3] ; Longo, Elson [4] ; Sambrano, Julio R. [1]
Total Authors: 5
[1] UNESP, Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil
[2] Fed Inst Educ Sci & Technol Sertao Pernambucano, BR-56400000 Floresta, PE - Brazil
[3] Fed Technol Univ Parana, Dept Chem, BR-86036370 Londrina, PR - Brazil
[4] UNESP, Sao Paulo State Univ, Inst Chem, BR-14801907 Araraquara, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Solid State Chemistry; v. 237, p. 36-47, MAY 2016.
Web of Science Citations: 8

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 similar 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. (C) 2016 Elsevier Inc. All rights reserved. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 13/19713-7 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes
Grantee:Naiara Letícia Marana
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 13/19289-0 - Redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants