1. Quantum-Mechanical Modeling of the Interaction between Carbon Nanostructures and Metal Ions.
- Author
-
Tytarenko, V. V., Shtapenko, E. Ph., Voronkov, E. O., Zabludovsky, V. A., Kolodziejczyk, V., Kapusta, K. S., and Kuznetsov, V. N.
- Abstract
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 С48 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 С60 fullerene and С48 SWCNT surfaces with the formation of stable carbon-nanomaterial—metal (CNM—M) complexes; in this case, the minimum energy of the С60 –М complex for Co and Cu ions corresponds to the position above the С6 cell center; for a Ni ion, above the single С–С bond in the С6 cell; and for a Zn ion, above the C atom. The optimized states of the С48 –М complexes correspond to the position of metal ions above the С6 cell center. [ABSTRACT FROM AUTHOR]- Published
- 2021
- Full Text
- View/download PDF