Carbon nanostructures interacting with vitamins A, B3 and C: ab initio simulations

Area of Science:

• Materials Science
• Computational Chemistry
• Biochemistry

Background:

• Vitamins A, B3, and C possess antioxidant and metabolic functions.
• Carbon nanostructures (fullerenes, nanotubes, graphene) offer unique material properties.
• Combining vitamins with nanostructures could enhance stability and enable new applications.

Purpose of the Study:

• To investigate the energetic and structural interactions between vitamins A, B3, and C with fullerenes, carbon nanotubes, and graphene.
• To determine the binding affinities and interaction regimes (physisorption vs. chemisorption).
• To assess the potential of these systems for applications like drug delivery.

Main Methods:

• First principles simulations were employed to model the interactions.
• Calculations focused on energetic and structural properties of the vitamin-nanostructure complexes.
• Binding energies were computed for various configurations.

Main Results:

• The strongest interaction was observed between vitamin A and graphene.
• Binding energies ranged from 0.10 to 0.93 eV across all studied systems.
• Physisorption was the predominant interaction regime, preserving vitamin properties.

Conclusions:

• Carbon nanostructures can interact with vitamins A, B3, and C.
• Vitamin A exhibits the strongest binding affinity with graphene among the systems studied.
• The physisorption interaction suggests potential for using these composites in drug delivery systems without altering vitamin functionality.