Superhalogens inside fullerenes X@C₂ (X = BO₂, BeF₃; 2n = 60, 70)

Area of Science:

• Materials Science
• Theoretical Chemistry
• Nanotechnology

Background:

• Endohedral fullerenes exhibit unique properties due to encapsulated species.
• Charge transfer typically occurs from the guest to the fullerene cage.
• Understanding charge transfer is crucial for tuning endohedral fullerene properties.

Purpose of the Study:

• To investigate endohedral superhalogen fullerenes with reverse charge transfer.
• To explore the electronic structure and bonding in X@C2 systems (X = BO2, BeF3).
• To assess the potential of these novel fullerenes as building blocks for nanomaterials.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Ab initio molecular dynamics simulations.
• Natural Population Analysis (NPA) and Quantum Theory of Atoms in Molecules (QTAIM).
• Energy Decomposition Analysis (EDA).

Main Results:

• Confirmed reverse electron transfer from fullerene to superhalogen (X@C2 -> X-@C2+).
• Identified electrostatic interactions as the dominant force in fullerene-superhalogen bonding.
• Demonstrated the formation of cationic fullerene cages.

Conclusions:

• Endohedral superhalogen fullerenes with cationic cages were theoretically predicted.
• These systems exhibit unique charge transfer characteristics.
• Potential application as building blocks for one-dimensional fullerene-based nanowires when paired with anionic endohedral alkali-metallofullerenes.