Tuning the nanocarrier potential of fullerene C<sub>60</sub> through endohedral encapsulation of B, N, Si, and P: A density functional theory study

D Samuel; V Abinaya; J Sneha; C Poornimadevi; Bharath Shirpi Thasan. K.S; D. John Thiruvadigal; R. M. Hariharan; K. Janani Sivasankar; D Samuel; V Abinaya; J Sneha; C Poornimadevi; Bharath Shirpi Thasan. K.S; D. John Thiruvadigal; R. M. Hariharan; K. Janani Sivasankar

doi:10.3934/molsci.2026015

AIMS Molecular Science

2026, Volume 13, Issue 3: 317-333. doi: 10.3934/molsci.2026015

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Research article

Tuning the nanocarrier potential of fullerene C₆₀ through endohedral encapsulation of B, N, Si, and P: A density functional theory study

Computational Material Science and Nanodevices Simulation Laboratory, Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur,603 203, TamilNadu, India
^# These authors contributed equally.

Received: 04 March 2026 Revised: 16 May 2026 Accepted: 25 May 2026 Published: 25 June 2026

The fullerene C₆₀ is widely studied as a potential nanoscale drug carrier for hydrophobic anticancer compounds; however, its practical application in biomedicine has been limited due to low polarity and water solubility. Herein, we utilized Density Functional Theory (DFT) calculations to study the impact of endohedral encapsulation of several heteroatoms (boron, nitrogen, silicon, and phosphorus) on the structure and electronic properties of C₆₀. Each atom was placed within the confines of the fullerene cage adjacent to the same pentagonal carbon group to compare interactions and stability. Optimization results showed minimal impact on C-C bond length due to encapsulation, maintaining a stable fullerene cage structure. Calculated interaction energies showed that encapsulation of B, N, and Si within the fullerene cage is energetically favourable, whereas P encapsulation is less favourable. C₆₀N exhibited the highest interaction as a result of large charge transfer between the cage and nitrogen atom, while C₆₀Si was found to have the greatest dipole moment, suggesting increased polarity. HOMO-LUMO analysis showed a decreased gap upon encapsulation of all molecules, which suggests higher chemical softness. Density of states (DOS) analysis revealed noticeable changes in the electronic structure following encapsulation. The suitability of the investigated systems as drug carriers was evaluated using temozolomide (TMZ) as a model anticancer drug. Among the studied complexes, SiC₆₀-TMZ exhibited favourable interaction characteristics and enhanced solvation stability. Overall, C₆₀Si presents an optimal balance of stability, polarity, and electronic softness, highlighting its potential as an efficient nanocarrier for hydrophobic drug delivery applications.
- Fullerene C₆₀,
- adsorption energy,
- density of states,
- charge transfer,
- electronic properties
Citation: D Samuel, V Abinaya, J Sneha, C Poornimadevi, Bharath Shirpi Thasan. K.S, D. John Thiruvadigal, R. M. Hariharan, K. Janani Sivasankar. Tuning the nanocarrier potential of fullerene C₆₀ through endohedral encapsulation of B, N, Si, and P: A density functional theory study[J]. AIMS Molecular Science, 2026, 13(3): 317-333. doi: 10.3934/molsci.2026015

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Abstract

The fullerene C₆₀ is widely studied as a potential nanoscale drug carrier for hydrophobic anticancer compounds; however, its practical application in biomedicine has been limited due to low polarity and water solubility. Herein, we utilized Density Functional Theory (DFT) calculations to study the impact of endohedral encapsulation of several heteroatoms (boron, nitrogen, silicon, and phosphorus) on the structure and electronic properties of C₆₀. Each atom was placed within the confines of the fullerene cage adjacent to the same pentagonal carbon group to compare interactions and stability. Optimization results showed minimal impact on C-C bond length due to encapsulation, maintaining a stable fullerene cage structure. Calculated interaction energies showed that encapsulation of B, N, and Si within the fullerene cage is energetically favourable, whereas P encapsulation is less favourable. C₆₀N exhibited the highest interaction as a result of large charge transfer between the cage and nitrogen atom, while C₆₀Si was found to have the greatest dipole moment, suggesting increased polarity. HOMO-LUMO analysis showed a decreased gap upon encapsulation of all molecules, which suggests higher chemical softness. Density of states (DOS) analysis revealed noticeable changes in the electronic structure following encapsulation. The suitability of the investigated systems as drug carriers was evaluated using temozolomide (TMZ) as a model anticancer drug. Among the studied complexes, SiC₆₀-TMZ exhibited favourable interaction characteristics and enhanced solvation stability. Overall, C₆₀Si presents an optimal balance of stability, polarity, and electronic softness, highlighting its potential as an efficient nanocarrier for hydrophobic drug delivery applications.

Acknowledgments

The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/ 2010). The authors convey their special thanks to the High-Performance Computing Center, SRMIST, for providing the computational facility.

Data availability

The data that support the research findings of this study are not publicly available due to confidentiality of the information, data protection, and privacy, and they can be provided upon reasonable request through the proper channel.

Conflict of interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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