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Formation and electronic structure of C20 fullerene transition metal clusters

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Abstract

Using density functional theory, the structure and electronic properties of TM@C20 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) complexes were investigated. The study revealed that the doping processes of Sc, Ti, V, Cr, Mn, and Fe atoms at the center of C20 fullerene are exothermic and those of Co, Ni, Cu, and Zn atoms are endothermic. In addition, the endohedral complexation with Sc, Ti, V, Cr, Mn, and Fe atoms significantly influence the electronic properties of the C20 clusters. The calculated vibrational frequencies for the Ti, V, and Mn complexes were positive, confirming the complexes are stable and can stabilize the unstable C20 fullerene with I h symmetry. The present results reveal details for the synthesis and structuring of C20 fullerene doped with Ti, V, and Mn and serves for the further developments of C20-based particles to generate new hybrid compounds.

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Authors and Affiliations

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

    Mohammad T. Baei

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

    Alireza Soltani

  3. Mahshahr Branch, Department of Chemistry, Islamic Azad University, Mahshahr, Iran

    Parviz Torabi & Farzaneh Hosseini

Authors
  1. Mohammad T. Baei
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  2. Alireza Soltani
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  3. Parviz Torabi
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  4. Farzaneh Hosseini
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Soltani, A., Torabi, P. et al. Formation and electronic structure of C20 fullerene transition metal clusters. Monatsh Chem 145, 1401–1405 (2014). https://doi.org/10.1007/s00706-014-1218-5

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  • DOI: https://doi.org/10.1007/s00706-014-1218-5

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