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First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube

Journal of Molecular Modeling volume 20, Article number: 2094 (2014) Cite this article

Abstract

The adsorption of Ni, Cd, and Pb on a zigzag (10, 0) carbon nanotube (CNT) surface was investigated using density functional theory. Binding energy calculations were performed, and the results indicated that the three metals are stably adsorbed on the nanotube surface. Moreover, the results showed that Cd is physisorbed whereas Ni and Pb are chemisorbed. Our studies show that the electronic properties of the CNT are modified by the chemisorption mechanism (Ni and Pb). After Ni and Pb adsorption, the nanotube changes from being a semiconductor to a metallic conductor. The nanotube remains semiconductive upon Cd physisorption, although a decrease in the band gap is observed. Also, Ni or Pb adsorption triggers a change in the magnetism of the nanotube through the induction of spin polarization. Not only can these results of our calculations be used to explain the adsorption mechanisms of these heavy metals on the CNT, but they are also useful for evaluating the potential of carbon nanotubes (CNTs) to act as filters and sensors of such metals.

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Acknowledgments

We would like to acknowledge financial support from the Brazilian agencies Conselho Nacional de Pesquisa (CNPq), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), and Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG). Some of the results presented here were developed using a Universidade de Campinas (UNICAMP) / Financiadora de Estudos e Projetos-Ministério de Ciência e Tecnologia (FINEP-MCT) grant from Centro Nacional de Processamento de Alto Desempenho em São Paulo (CENAPAD-SP).

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  1. Laboratório de Modelagem Computacional—LaModel, Instituto de Ciências Exatas, Universidade Federal de Alfenas—Unifal-MG, CEP 37130-000, Alfenas, Minas Gerais, Brazil

    Mirele Bastos & Ihosvany Camps

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  1. Mirele Bastos
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  2. Ihosvany Camps
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Correspondence to Ihosvany Camps.

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Bastos, M., Camps, I. First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube. J Mol Model 20, 2094 (2014). https://doi.org/10.1007/s00894-014-2094-y

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  • DOI: https://doi.org/10.1007/s00894-014-2094-y

Keywords

  • Nanostructures
  • Ab initio calculations
  • Electronic structure
  • Band structure