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

Autor(es)

Marana, Naiara L. ^[1] ; Albuquerque, Anderson R. ^[2] ; La Porta, Felipe A. ^[3] ; Longo, Elson ^[4] ; Sambrano, Julio R. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Solid State Chemistry; v. 237, p. 36-47, MAY 2016.
• Citações Web of Science: 8

Resumo

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)

• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 13/19713-7 - Estudo computacional do óxido de zinco puro e dopado com metais de transição: bulk, superfícies, interfaces e nanotubos
• Beneficiário: Naiara Letícia Marana
• Linha de fomento: Bolsas no Brasil - Doutorado
• Processo FAPESP: 13/19289-0 - Oxi-redução de gases pelo catalisador TiO2 dopado com átomos de CE: um estudo computacional
• Beneficiário: Julio Ricardo Sambrano
• Linha de fomento: Auxílio à Pesquisa - Regular