Heteroatom-doped fullerene C60 nanoclusters as tunable carriers for a thiazole-sulfonohydrazide lead compound: A DFT study of B, Al, Si, Ga and Ge substitution
Abstract
Selective recognition of pharmacologically relevant heteroaromatic lead compounds is important for developing molecular sensing and responsive nanocarrier platforms. C60 fullerene is an attractive nanocluster scaffold because of its stable curved π-conjugated cage and rich electronic structure, but its weakly polarized surface often requires chemical tuning to improve specific host-guest interactions. C60 fullerene and its heteroatom-doped derivatives were investigated as tunable nanocluster platforms for molecular adsorption and electronic sensing using DFT and TD-DFT calculations. The study was aimed at understanding how single-atom substitution in the fullerene cage modified its interaction with a thiazole-sulfonohydrazide lead compound. Pristine C60 had shown only weak molecular adsorption, suggesting that the undoped cage was not active enough for strong host-guest interaction. B and Ge substitution did not significantly improve this limitation. However, doping with Al, Ga, and Si strongly improved the adsorption response of the fullerene surface. Among the studied systems, the Al-doped C60 had the most favourable adsorption profile, while the Ga-doped C60 showed the next strongest interaction. For Si-doped C60, we observed a more balanced behaviour, with stable adsorption and a reliable electronic response. In this study, Frontier orbital, Mulliken charge, DOS, and PDOS analyses were performed. These indicated improved electronic communication upon doping, while QTAIM and NCI results verified stronger non-covalent interfacial contacts. In summary, the results show that the chosen heteroatom dopant can convert C60 from a weak adsorbent into a more responsive nanoplatform. Al-, Ga-, and Si-doped fullerenes were found to be promising candidates for fullerene-based sensing and nanocarrier applications.
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BibTeX
@misc{kandpal2026heteroatomdoped,
title = {{Heteroatom-doped fullerene C60 nanoclusters as tunable carriers for a thiazole-sulfonohydrazide lead compound: A DFT study of B, Al, Si, Ga and Ge substitution}},
author = {Ashish Kandpal and Kajal Singh and Dharmendra Singh},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008303/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008303/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Heteroatom-doped fullerene C60 nanoclusters as tunable carriers for a thiazole-sulfonohydrazide lead compound: A DFT study of B, Al, Si, Ga and Ge substitution
AU - Ashish Kandpal
AU - Kajal Singh
AU - Dharmendra Singh
PY - 2026
DA - 2026/09/04
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008303/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008303/v1
AB - Selective recognition of pharmacologically relevant heteroaromatic lead compounds is important for developing molecular sensing and responsive nanocarrier platforms. C60 fullerene is an attractive nanocluster scaffold because of its stable curved π-conjugated cage and rich electronic structure, but its weakly polarized surface often requires chemical tuning to improve specific host-guest interactions. C60 fullerene and its heteroatom-doped derivatives were investigated as tunable nanocluster platforms for molecular adsorption and electronic sensing using DFT and TD-DFT calculations. The study was aimed at understanding how single-atom substitution in the fullerene cage modified its interaction with a thiazole-sulfonohydrazide lead compound. Pristine C60 had shown only weak molecular adsorption, suggesting that the undoped cage was not active enough for strong host-guest interaction. B and Ge substitution did not significantly improve this limitation. However, doping with Al, Ga, and Si strongly improved the adsorption response of the fullerene surface. Among the studied systems, the Al-doped C60 had the most favourable adsorption profile, while the Ga-doped C60 showed the next strongest interaction. For Si-doped C60, we observed a more balanced behaviour, with stable adsorption and a reliable electronic response. In this study, Frontier orbital, Mulliken charge, DOS, and PDOS analyses were performed. These indicated improved electronic communication upon doping, while QTAIM and NCI results verified stronger non-covalent interfacial contacts. In summary, the results show that the chosen heteroatom dopant can convert C60 from a weak adsorbent into a more responsive nanoplatform. Al-, Ga-, and Si-doped fullerenes were found to be promising candidates for fullerene-based sensing and nanocarrier applications.
ER -