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    Quantum-Mechanical Modeling of the Interaction between Carbon Nanostructures and Metal Ions
    (Pleiades Publishing, Ltd, 2021) Tytarenko, Valentyna V.; Shtapenko, Eduard Ph. ; Voronkov, Eugene O.; Zabludovsky, Volodymyr O.; Kolodziejczyk, Wojciech; Kapusta, Karina; Kuznetsov, Vitaliy N.
    EN: In order to investigate a deposition mechanism, authors have proposed a set of quantum chemical models for formation of fullerene C60 and single-wall carbon nanotubes (SWNTs) C48 metal complexes with Co, Ni, Cu, and Zn. Obtained results proving that adsorption of Co, Ni, Cu, Zn ions on a surface of fullerene C60 and SWNT C48 from the aqueous solution of electrolytes is possible with formation of stable metal-doped carbon nanoparticle complexes. Minimum energy complexes of C60-Co and C60-Cu have corresponded to the structure where ion is located above the center of C6 cell. Meanwhile, C60-Ni complex reach a minimum energy when ion is above the middle of a C-C bond, and for C60-Zn complex the most stable conformation is the one when ion is upon the carbon atom. All the optimized structure for metal complexes with C48 has shown ions been located above the C6 cell’s center.