In-silico design of Phosphorus-doped endohedral fullerenes (Sc3P@C80) as sensors for anticancer drug: A DFT study of Metformin (MFM) adsorption
Abstract
Abstract A thorough density functional theory (DFT) study of Sc 3 P@C 80 and its doped models (Fe, Os, and Ru) is carried out in this work at the PBE-D3/Def2-SVP level of calculations. Spin stability showed that all the pristine and metal-doped Sc 3 P@C 79 systems favour a septet ground state, which indicates a high degree of spin polarization that is formed as a result of interaction between the Sc 3 P cluster encapsulated, and the fullerene cage. The structural analysis indicates that Sc 3 P@C 80 has an energy gap of 2.499 eV, which reduces slightly to 2.470 eV on metformin adsorption. Transition-metal doping accelerates the electronic activity by lowering band gaps to about 2.012 eV, with Os-Sc 3 P@C 79 showing the lowest gap (2.009 eV), which indicates elevated conductivity and delocalization of charges. Different electronic modulation is observed upon adsorption: strong orbital hybridization leads to an increase in the band gap to 2.268 eV for MFM-Fe-Sc 3 P@C 79 , whereas the Os- and Ru-doped systems maintain low gaps (around 2.03–2.06 eV), suggesting an optimal balance between conductivity sensing and response.
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