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THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D_6h SYMMETRY C₃₆ CAGE

F. NADERI

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

Corresponding author.

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M. R. MOMENI

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

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, and

F. A. SHAKIB

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

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https://doi.org/10.1142/S0219633613500673Cited by:0 (Source: Crossref)

Abstract

The structural stabilities and electronic properties of singlet and triplet states C₂₄X₁₂ heterofullerenes where X = B, Al, C, Si, N, and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C₂₄B₁₂ and C₂₄N₁₂ as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B, Al, N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C₂₄Al₁₂ followed by C₂₄Si₁₂ and C₂₄P₁₂, provokes further investigations on their possible application for hydrogen storage.

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