Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity
Abdullah M S Alhuthali1, Khaled S Amin2, Hanan Elhaes3
1Department of Physics, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
Molecules (Basel, Switzerland)
|April 14, 2026
Summary
Functionalizing fullerene (C60) with heteroatoms like oxygen, sulfur, and selenium enhances its electronic properties. This modification increases reactivity and stability, making C60 derivatives promising for optoelectronic and photovoltaic applications.
Area of Science:
- Computational Chemistry
- Materials Science
- Organic Chemistry
Background:
- Fullerenes (C60) possess unique electronic properties but require modification for specific applications.
- Functionalization with heteroatoms offers a route to tune C60's electronic and structural characteristics.
Purpose of the Study:
- To investigate the electronic and structural tunability of fullerene (C60) derivatives.
- To explore the impact of mono-, di-, and tri-bridged heteroatom functionalization (O, S, Se) on C60 properties.
- To assess the potential of these modified C60 structures for advanced applications.
Main Methods:
- Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d,p) level.
- Analysis of electronic descriptors: total dipole moments (TDMs), HOMO-LUMO energy gaps (ΔE), global reactivity descriptors.
- Evaluation of molecular electrostatic potential (MESP), non-covalent interactions (NCIs), and Quantum Theory of Atoms in Molecules (QTAIM).
Main Results:
- Heteroatom functionalization significantly increased TDMs and decreased ΔE in C60 derivatives, indicating enhanced reactivity.
- MESP analysis revealed activation sites around heteroatoms.
- Dimeric C60 structures exhibited weak van der Waals interactions, while mono-bridged structures maintained covalent linkages.
- Overlap population density of states (OPDOS) showed antibonding character in the conduction region of dimeric systems.
Conclusions:
- Heteroatom functionalization effectively tunes the electronic properties of C60.
- Modified C60 derivatives show enhanced reactivity and stability.
- These functionalized fullerenes are promising candidates for optoelectronic, organic photovoltaic, and sensor technologies.
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