Adsorption Energies of X-Doped Fullerene (X = Si, Sn, BN): A First-Principles Study

The interaction of dopamine and Si-, Sn-, and BN-doped fullerenes was studied using the density functional theory (DFT). Adsorption energies of dopamine–C60, dopamine–C59Si, dopamine–C58Sn, and dopamine–C58BN were-0.03 eV,-1.46 eV,-0.06 eV, and-0.05 eV, respectively. All systems had negative adsorption energies, indicating that dopamine can be adsorbed on fullerene. Furthermore, dopamine–C59Si had the smallest value and was chemisorbed, as shown by a covalent bond between Si of fullerene and N of dopamine. Therefore, C59Si has a plausible potential as a drug carrier for dopamine molecules.