Azidofullerene C60N60: study in density functional theory

K.S. Grishakov, N.N. Degtyarenko show affiliations and emails
Received 24 April 2023; Accepted 09 May 2023;
Citation: K.S. Grishakov, N.N. Degtyarenko. Azidofullerene C60N60: study in density functional theory. Lett. Mater., 2023, 13(3) 237-242
BibTex   https://doi.org/10.22226/2410-3535-2023-3-237-242

Abstract

New high energy density material azidofullerene C60N60By means of the density functional theory, using various exchange-correlation functionals (B3LYP, PBE, TPSS), the stable structure of azidofullerenes with the chemical composition C60N60 was predicted for the first time. Structural, energy, electronic and vibrational characteristics are studied in detail, and their comparison with the similar properties of the experimentally synthesized molecules of fullerene C60, hexaazidobenzene C6(N3)6, and tetraazidomethane C(N3)4 is carried out. The HOMO-LUMO gap for the C60N60 azidofullerene is equal to 0.25 eV for the PBE functional and 1.06 eV for the B3LYP functional. The IR spectrum of the C60N60 molecule contains peaks at frequencies corresponding to the symmetric and asymmetric valence vibrations of the azide group, and to the radial vibration of carbon atoms in the C60 fullerene. The azidofullerene molecule is capable of storing a large amount of energy ≈6.0 kJ / g. Azidofullerene C60N60 can be a reasonable candidate for the high energy density material.

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Funding

1. Russian Science Foundation - 21-72-00017