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Electronic, Energetic, and Geometric Properties of Methylene-Functionalized C60

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Abstract

Chemical functionalization of C60 fullerene with one to six carbene (CH2) molecule(s) has been investigated using density functional theory. We have found that the reaction is regioselective so that a CH2 molecule prefers to be adsorbed atop a C–C bond which is shared between two hexagonal rings of the C60, releasing energy of −3.95 eV. Singly occupied molecular orbital (SOMO) of the CH2 interacts with LUMO of the C60 via a [2 + 1] cycloaddition reaction. Energy of the reaction and work function of the system are decreased by increasing the number of adsorbed CH2 molecules. The HOMO/LUMO energy gap of C60 is slightly changed and the electron emission from its surface is facilitated upon the functionalization.

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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 and Elite Club, Central Tehran Branch, Islamic Azad University, 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. Electronic, Energetic, and Geometric Properties of Methylene-Functionalized C60 . J Clust Sci 24, 669–678 (2013). https://doi.org/10.1007/s10876-013-0563-6

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