Back to Search
Start Over
Quantum-Mechanical Modeling of the Interaction between Carbon Nanostructures and Metal Ions.
- Source :
- Journal of Surface Investigation: X-Ray, Synchrotron & Neutron Techniques; Jul2021, Vol. 15 Issue 4, p866-871, 6p
- Publication Year :
- 2021
-
Abstract
- Quantum-mechanical models for the formation of metal–carbon complexes of Co, Ni, Cu, and Zn ions with С<subscript>60</subscript> fullerene molecules and single-wall С<subscript>48</subscript> 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<subscript>60</subscript> fullerene and С<subscript>48</subscript> SWCNT surfaces with the formation of stable carbon-nanomaterial—metal (CNM—M) complexes; in this case, the minimum energy of the С<subscript>60</subscript>–М complex for Co and Cu ions corresponds to the position above the С<subscript>6</subscript> cell center; for a Ni ion, above the single С–С bond in the С<subscript>6</subscript> cell; and for a Zn ion, above the C atom. The optimized states of the С<subscript>48</subscript>–М complexes correspond to the position of metal ions above the С<subscript>6</subscript> cell center. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10274510
- Volume :
- 15
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Journal of Surface Investigation: X-Ray, Synchrotron & Neutron Techniques
- Publication Type :
- Academic Journal
- Accession number :
- 152169981
- Full Text :
- https://doi.org/10.1134/S102745102104039X