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Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study

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Abstract

We have investigated the interaction between open-ended zig-zag single-walled carbon nanotube (SWCNT) and a few benzene derivatives using the first-principles van der Waals density functional (vdW-DF) method, involving full geometry optimization. Such sp 2-like materials are typically investigated using conventional DFT methods, which significantly underestimate non-local dispersion forces (vdW interactions), therefore affecting interactions between respected molecules. Here, we considered the vdW forces for the interacting molecules that originate from the interacting π electrons of the two systems. The −0.54 eV adsorption energy reveals that the interaction of benzene with the side wall of the SWCNT is typical of the strong physisorption and comparable with the experimental value for benzene adsorption onto the graphene sheet. It was found that aromatics are physisorbed on the sidewall of perfect SWCNTs, as well as at the edge site of the defective nanotube. Analysis of the electronic structures shows that no orbital hybridization between aromatics and nanotubes occurs in the adsorption process. The results are relevant in order to identify the potential applications of noncovalent functionalized systems.

First-principles van der Waals density functional (vdW-DF) calculations show that aromatics are physisorbed on the side wall of perfect single-walled carbon nanotubes (SWCNTs) as well as at the edge site of defective nanotubes 

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Acknowledgment

The authors gratefully acknowledge the support of this work by the Azad University of Qaemshahr.

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Authors and Affiliations

  1. Center of Nano-Science, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Masoud Darvish Ganji, Maryam Mohseni & Anahita Bakhshandeh

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  1. Masoud Darvish Ganji
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  2. Maryam Mohseni
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  3. Anahita Bakhshandeh
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Correspondence to Masoud Darvish Ganji.

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Ganji, M.D., Mohseni, M. & Bakhshandeh, A. Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study. J Mol Model 19, 1059–1067 (2013). https://doi.org/10.1007/s00894-012-1652-4

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  • DOI: https://doi.org/10.1007/s00894-012-1652-4

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