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Electronic and Chemical Characterization of Aluminum–Nitrogen (AlN) Substituted Fullerenes: C58AlN to C24Al12N12

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Abstract

Density functional theory calculations (B3LYP/6-311G*) are applied to devise a series of AlN-substituted C60 fullerenes, avoiding weak homonuclear Al–Al and N–N bonds. The substitutional structures, energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, ionization potentials, binding energies, as well as dipole moments have been systematically investigated. The band gap (HOMO–LUMO gap) is larger for all the AlN-substituted fullerenes than C60. The properties of heterofullerenes, especially, the HOMO–LUMO strongly depend on the number of AlN units. Natural charge analyses indicate that doping of fullerene with AlN units exerts electronic environment diversity to the cage. High charge transfer on the surfaces of our heterofullerenes provokes more studies on their possible application for hydrogen storage.

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Authors and Affiliations

  1. Department of Chemistry, Shahr-e Qods Branch, Islamic Azad University, Shahr-e Qods, Tehran, Iran

    Maryam Anafcheh, Reza Ghafouri & Fereshteh Naderi

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  1. Maryam Anafcheh
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  2. Reza Ghafouri
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  3. Fereshteh Naderi
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Correspondence to Fereshteh Naderi.

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Anafcheh, M., Ghafouri, R. & Naderi, F. Electronic and Chemical Characterization of Aluminum–Nitrogen (AlN) Substituted Fullerenes: C58AlN to C24Al12N12 . J Clust Sci 24, 327–339 (2013). https://doi.org/10.1007/s10876-013-0555-6

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