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DOI: 10.1039/x0xx00000x
An Exceptional Functionalization of
Doped Fullerene Observed via Theoretical
Studies on the Interactions of Sulfur‐
Doped Fullerenes with Halogens and
Kayvan Saadata, Hossein Tavakola,*
This work reports study on the interactions of sulfur‐doped fullerenes with
halogens and halides (except iodine and iodide) to gain an enlightened vision
to such interactions for employing them in possible applications such as
sensor and surface adsorption. The ωB97XD DFT code has utilized in this study
to obtain adsorption energies in the gas phase and solvent. The energy
outcomes showed proper results for adsorptions in both gas and solvent
(using PCM model). However, the gas phase interactions are more favorable
thermodynamically. The formation of halide complexes releases more energy
than the formation of halogen complexes and the strongest interaction is
belong to the interactions of disulfur‐doped fullerenes with halides. Donor‐
Acceptor transitions mostly affected by sulfur doping, which made C–S bond
as auxiliary tool for the absorption process. The density of states (DOS) plots
demonstrated better modification of conductivity properties upon sulfurdoping
on fullerene structures. Electron densities and their Laplacians at bond
critical points (BCPs) of interaction sites, NCI calculations and further
visualizations proved the existence of such these interactions, clearly indeed.
It’s worthy to point that, in some cases, something like partial
functionalization of fullerene have seen and these observations were
approved via QTAIM, NCI and energy data. In these cases, the stable and
thermodynamically favorable cation of halogenated doped fullerene (along
with X3ˉ as counter ion) could be produced from the interaction of doubledoped
fullerene with two molecular halogens.

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