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Adsorption of formamide on pure, Al-, N-doped, and Al/N co-doped (8, 0) single-wall carbon nanotubes: a DFT study

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Abstract

This study investigates the sensing capabilities of (8,0) SWCNTs in detecting formamide (HCONH2), a molecule crucial for the structure of proteins, nucleic acids, and certain anti-cancer drugs. Adsorption of HCONH2 on pristine SWCNT, Al- and N-doped SWCNT, and Al/N co-doped SWCNT was studied using dispersion-corrected density functional theory (DFT-D). Formamide was adsorbed from both oxygen and –NH2 sides, and the structures were fully optimization. The relaxed structures were applied for calculating magnetic and electronic properties like adsorption energies, band structures, and partial density of states. Most negative adsorption energy in doped structures indicates the strongest adsorption of formamide in doped structures than pristine SWCNT. The results also indicates that formamide adsorption does not change the electronic properties of pure SWCNT and N-doped SWCNT. However, it removes the band gaps of Al- and Al/N-doped SWCNT. Therefore, the modified nanotubes convert from semiconductor to metallic character which can be detected using electronic devices. Moreover, formamide adsorption induces some magnetization to Al-doped SWCNT and Al/N co-doped which can be utilized in spin transport devices. These findings suggest that Al/N co-doped and Al-doped SWCNTs are good candidates for detecting HCONH2 molecules.

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All data, materials, and codes used in this work are strictly following their terms and conditions for publication.

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Acknowledgements

The authors gratefully acknowledge the University of Yazd for providing computing facilities and time.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Yazd University, PO Box: 89195/741, Yazd, Iran

    Marjan Ghafari & Hossein Mohammadi-Manesh

  2. Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran

    Forough Kalantari Fotooh

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  1. Marjan Ghafari
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Contributions

M. ghafari: software, investigation and interpretation of data, and writing and drafting the manuscript. H. Mohammadi-Manesh: conceptualization, interpretation of data, drafting the manuscript, revising the manuscript, and writing the text and the references of this work. F. Kalantari Fotooh: writing—review and editing.

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Correspondence to Hossein Mohammadi-Manesh.

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Ghafari, M., Mohammadi-Manesh, H. & Fotooh, F.K. Adsorption of formamide on pure, Al-, N-doped, and Al/N co-doped (8, 0) single-wall carbon nanotubes: a DFT study. Eur. Phys. J. B 97, 38 (2024). https://doi.org/10.1140/epjb/s10051-024-00679-3

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