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A density functional theory study of the absorption behavior of copper on single-walled carbon nanotubes

Yang Chun Zhang Bian-Xia Feng Yu-Fang Yu Yi

A density functional theory study of the absorption behavior of copper on single-walled carbon nanotubes

Yang Chun, Zhang Bian-Xia, Feng Yu-Fang, Yu Yi
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  • Received Date:  22 October 2008
  • Accepted Date:  10 November 2008
  • Published Online:  20 June 2009

A density functional theory study of the absorption behavior of copper on single-walled carbon nanotubes

  • 1. (1)四川师范大学可视化计算与虚拟现实四川省重点实验室,成都 610068;电子科技大学电子薄膜与集成器件国家重点实验室,成都 610054; (2)四川师范大学可视化计算与虚拟现实四川省重点实验室,成都 610068;四川师范大学化学与材料科学学院,成都 610068; (3)四川师范大学学报编辑部自然科学版,成都 610068

Abstract: The absorption behavior of copper atoms on the armchair (5,5) single wall carbon nanotube is investigated by the density functional theory. It is shown that the absorption on the outside nanotube is energetically preferred to that on the inside nanotube, Morever, the adsorbed copper atom on the top of carbon is more stable than that on the other outside sites. At the same time, the characteristic of the forming bond on the top of carbon between copper and SWNT is detailed. The absorption behavior belongs to chemical absorption, and based on the analysis of frontier orbital, it is shown that the new σ bond is mainly due to the interaction of 4s valence state of copper and coupling σ-π bond of SWNT. Furthermore, the calculated electron densities of two representative adsorption positions show that electron clouds overlap more on the top of carbon adsorbed copper atom, which further confirms that copper and carbon atoms can form chemical bond in a sense.

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