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Modification of the electronic properties of zigzag (n = 5–10) and armchair (n = 3, 5) carbon nanotubes by K atom adsorption

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Abstract

The adsorption of the potassium atom onto the surface of (n,0) zigzag nanotube (n = 5–10) and (n,n) armchair nanotubes (n = 3, 5) has been studied by density functional theory. The local density approximation calculation of adsorption energy (E ads) emphasized on the dependency of E ads to the diameter and chirality of the nanotube. E ads decreases when the diameter increases. So the (5,0)-K system has the highest adsorption energy among all structures. Furthermore, a significant change was observed in the electronic properties of potassium-adsorbed single-walled carbon nanotube (SWCNT) and the metallic behavior of the nanotube improved. Therefore, our results showed that such modified SWCNTs can be applied in nanodevices such as transistors.

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Authors and Affiliations

  1. Institute of Nano Science and Nano Technology, University of Kashan, P.O. Box 87317-51167, Kashan, Iran

    Masood Hamadanian

  2. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran

    Masood Hamadanian, Zahra Tavangar & Banafsheh Noori

Authors
  1. Masood Hamadanian
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  2. Zahra Tavangar
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  3. Banafsheh Noori
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Correspondence to Masood Hamadanian.

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Hamadanian, M., Tavangar, Z. & Noori, B. Modification of the electronic properties of zigzag (n = 5–10) and armchair (n = 3, 5) carbon nanotubes by K atom adsorption. Struct Chem 25, 1005–1012 (2014). https://doi.org/10.1007/s11224-013-0369-z

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  • DOI: https://doi.org/10.1007/s11224-013-0369-z

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