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Carbon nanocone as an ammonia sensor: DFT studies

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Abstract

Adsorption of NH3 molecule on a carbon nanocone (CNC) was investigated using density functional theory in terms of energetic, structural, and electronic properties. It is mainly demonstrated that (i) the NH3 molecule preferentially tends to attach to the apex of the CNC through its N atom, releasing energy of 54.28 kcal/mol, (ii) the CNC may be a promising candidate in gas sensor devices in order to detect the NH3 molecule, and (iii) the field electron emission current may be enhanced from CNC surface upon the adsorption process.

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran

    Ali Ahmadi Peyghan

  3. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box 33135-369, Islamshahr, Tehran, Iran

    Zargham Bagheri

Authors
  1. Mohammad T. Baei
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  2. Ali Ahmadi Peyghan
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  3. Zargham Bagheri
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Correspondence to Ali Ahmadi Peyghan.

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Baei, M.T., Peyghan, A.A. & Bagheri, Z. Carbon nanocone as an ammonia sensor: DFT studies. Struct Chem 24, 1099–1103 (2013). https://doi.org/10.1007/s11224-012-0139-3

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  • DOI: https://doi.org/10.1007/s11224-012-0139-3

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