National University of Science and Technology «MISIS»:

L. V. Kozhitov

N.Ch. V’et

A. V. Kostikova

Volgograd State University:

I. V. Zaporotskova

Institute for Petrochemical Synthesis, Russian Academy of Sciences:

V. V. Kozlov

We have for the first time determined using the MNDO semiempirical quantum chemical model for a carbon material (CM) structure based on heat treated polyacrylonitrile (PAN) that an increase in the N content from 14 to 18 atoms in CM monoatomic layers C₄₆N₁₄H₁₀, C₄₄N₁₆H₁₂, and C₄₂N₁₈H₁₄ and in the H content from 12 to 22 atoms in CM monoatomic layers C₄₄N₁₆H₁₂ and C₄₄N₁₆H₂₂ leads to a decrease in the binding energy (EB) from 7,40 and 7,12 to 6,88 and 6,25 eV, respectively, and to an increase in the difference between the maximum and minimum bond length (Δl), between the maximum and minimum valence angle (Δθ), and between the maximum and minimum local charge (Δq) from 0,176 Е, 12,0°, and 0,487 to 0,238 Е, 20,8°, and 0,613, respectively, and promotes curving of the CM structure. Quantum chemical simulation results are confirmed by the element analysis of the CM specimens and FeNi₃/C nanocomposite. When the IR heating temperature was increased from 30 to 500 °С, the concentrations of N (С_N) and H (С_H) in the CM and in the FeNi₃/C nanocomposite decreased from 27 to 18 and 10 wt. % and from 6 to 1 and 0.5 wt. %, respectively.

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