Quantum-Mechanical Modeling of the Interaction between Carbon Nanostructures and Metal Ions

— Quantum-mechanical models for the formation of metal–carbon complexes of Co, Ni, Cu, and Zn ions with С 60 fullerene molecules and single-wall С 48 carbon nanotubes (SWCNTs) are proposed. The results of calculations show that, in aqueous solutions of electrolytes, Co, Ni, Cu, and Zn ions can be ad...

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Bibliographic Details
Published in:Surface investigation, x-ray, synchrotron and neutron techniques x-ray, synchrotron and neutron techniques, 2021-07, Vol.15 (4), p.866-871
Main Authors: Tytarenko, V. V., Shtapenko, E. Ph, Voronkov, E. O., Zabludovsky, V. A., Kolodziejczyk, V., Kapusta, K. S., Kuznetsov, V. N.
Format: Article
Language:English
Subjects:
Aqueous electrolytes
Aqueous solutions
Carbon
Chemistry and Materials Science
Cobalt
Coordination compounds
Copper
Electrolytes
Fullerenes
Materials Science
Metal ions
Nanomaterials
Nickel
Single wall carbon nanotubes
Surfaces and Interfaces
Thin Films
Zinc
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Summary:— Quantum-mechanical models for the formation of metal–carbon complexes of Co, Ni, Cu, and Zn ions with С 60 fullerene molecules and single-wall С 48 carbon nanotubes (SWCNTs) are proposed. The results of calculations show that, in aqueous solutions of electrolytes, Co, Ni, Cu, and Zn ions can be adsorbed into the С 60 fullerene and С 48 SWCNT surfaces with the formation of stable carbon-nanomaterial—metal (CNM—M) complexes; in this case, the minimum energy of the С 60 –М complex for Co and Cu ions corresponds to the position above the С 6 cell center; for a Ni ion, above the single С–С bond in the С 6 cell; and for a Zn ion, above the C atom. The optimized states of the С 48 –М complexes correspond to the position of metal ions above the С 6 cell center.
ISSN:1027-4510
1819-7094
DOI:10.1134/S102745102104039X