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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.)

Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes

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Marana, Naiara L. [1] ; Casassa, Silvia [2] ; Longo, Elson [3] ; Sambrano, Julio R. [1]
Total Authors: 4
[1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil
[2] Univ Turin, Dept Chem, Theoret Chem Grp, Turin - Italy
[3] Sao Paulo State Univ, UNESP, Inst Chem, BR-14801907 Araraquara, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 120, n. 12, p. 6814-6823, MAR 31 2016.
Web of Science Citations: 11

Single-walled armchair and zigzag ZnO nanotubes (SWZnONTs) have been studied via periodic computational simulations based on density functional theory with the B3LYP, HSE06, PBE0, and PWGGA functional and all-electron basis set. The influence of the diameter of the nanotubes was carried out with respect to the bond length (Zn-O), bond angles (Zn-O-Zn), energy strain, band gap, density of states (DOS), band structures, vibrational analysis, and topological analysis of the electron density according to the quantum theory of atoms in molecules applied to the solid state. Its nanotubes properties were compared with the ZnO bulk and (0001) monolayer surface. The topological analysis, infrared and Raman spectra, and its vibrational modes at increasing diameter are reported for the first time. Owing to these analysis, both chiralities with large diameter can be used interchangeably in semiconductor applications. These theoretical models can be extended to study further issues, such as the effects caused by the addition of dopant and the interaction of molecules inside and/or outside of the nanotube. (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