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Abstract
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Dopamine is one of the biological-based drugs that play a vital role in treating several human diseases. The controllable adsorption and release pattern of dopamine is an essential factor in dopamine effectiveness. Recently, the use of nanostructured materials has received much attention as a carrier (adsorption-desorption) for drug-delivery. The fullerene C60 is a promising adsorbent due to its unique structure. However, the fullerene C60 possess relatively low polarity in water that hinders its application for biological application. In this research, we investigated the enhancement of fullerene C60 polarity in water by doping titanium and nickel atoms and investigated dopamine adsorption on generated metallofullerenes. In this research, dopamine adsorption on two kinds of metallofullerenes (C59Ti and C59Ni) was investigated using density functional theory (DFT). The most energetically favorable positions showed the adsorption energy values of −311.4 and − 157.8 kJ/mol using Ti- and Ni-doped fullerene, respectively. Atom in molecule (AIM) calculations revealed that the ionic bond is responsible for attaching dopamine molecule to each metallofullerene. The calculations were performed for water media, and the results were examined in detail from the perspective of quantum chemistry. Finally, electrical charge analysis, dipole moment, and molecular orbitals were depicted and investigated.
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