Quantum Chemical Modeling of Fullerene Systems

The unique structure and electronic properties of fullerenes make them prime candidates for modelling using quantum chemical methods. Quantum chemical modelling encompasses a suite of computational techniques, from density functional theory to ab initio molecular dynamics, aimed at predicting molecular geometries, electronic structures, reaction pathways and properties of fullerene systems. For example, endohedral fullerenes—where atoms or clusters are encapsulated within the carbon cage—are investigated to understand their stability, electronic interactions and spectroscopic signatures. Stone–Wales transformations, involving bond rotations that yield local defects, are explored through energy barriers and topological descriptors to elucidate isomerisation pathways and reactive sites. Modelling also extends to oligomeric assemblies and nanoaggregates, where intermolecular interactions, polarizability effects and topological symmetries govern macroscopic behaviour. These computational studies inform the design of novel fullerene-based materials for applications in molecular containers, photonic devices, drug delivery and advanced nanostructures. By bridging quantum mechanical accuracy and large-scale simulations, researchers can predict properties of fullerenes under varied conditions, guiding experimental synthesis and application development.

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Quantum Chemical Modeling of Fullerene Systems publication trend

The graph below shows the total number of articles in quantum chemical modeling of fullerene systems across all publications each year (not limited to Nature Index journals).

Technical terms

Endohedral complex: A fullerene cage encapsulating one or more atoms or clusters within its interior.

Stone–Wales transformation: A bond-rotation defect in a carbon network that converts four adjacent hexagons into two pentagons and two heptagons.

Density functional theory (DFT): A quantum mechanical method that approximates the electronic structure of molecules based on electron density rather than wavefunctions.

Topological descriptor: A numerical measure of molecular connectivity and geometry used to characterise structural features and reactivity.

Polarizability: The extent to which an electron cloud in a molecule is distorted by an external electric field, affecting its dielectric response.

References

1. Promising Perspectives on the Use of Fullerenes as Efficient Containers for Beryllium Atoms. Advanced Functional Materials (2023).
2. Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations. Mathematics (2020).
3. Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation. Nanomaterials (2022).