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 С₆₀ 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]