What question did this study set out to answer?

This research aims to investigate how the identity and configuration of heteroatoms in fullerene derivatives affect their electronic and structural properties.

April 10, 2026MoleculesOpen Access

Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity

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This research aims to investigate how the identity and configuration of heteroatoms in fullerene derivatives affect their electronic and structural properties.
Functionalization of fullerene (C60) with heteroatoms O, S, and Se in various configurations
Analyzed using density functional theory (DFT) at the B3LYP/6-31G(d,p) level
Evaluated electronic descriptors including total dipole moments, HOMO–LUMO gaps, and molecular electrostatic potential
Total dipole moments increased with functionalization, from 0 Debye for C60 to 2.156 Debye for C60–O–S–Se
HOMO–LUMO energy gaps decreased from 2.762 eV (C60) to 2.532 eV (C60–Se)
Weak van der Waals-type interactions observed in some dimeric systems, whereas mono-bridged structures retained covalent linkages

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Implication

Evaluates how heteroatom functionalization improves charge-transfer and reactivity in fullerene derivatives, suggesting new applications.

Cite This Study

Alhuthali et al. (2026) studied this question.

synapsesocial.com/papers/69d893896c1944d70ce048e7 https://doi.org/10.3390/molecules31071076

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Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity

Key Points

Discussion

Implication

Cite This Study

Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity

Key Points

Discussion

Implication

Cite This Study

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