Theoretical study of the effect of Si impurities on the electronic and thermodynamic properties of C76 nanofullerin in different solvents

Doping or contaminating molecules, especially nanotubes and fullerenes, improves many of their electronic and thermodynamic properties. In this study, C76 nanofullerene was considered that less studied and a-Si atom replaced a carbon atom. The structure of the C76 nano-fullerene and C75Si cluster was designed and optimized using Spartan and Gaussian software. Using Gaussian outputs, quantum descriptors of two molecules such as HOMO and LUMO energy, energy gap, bipolar moment, chemical potential, chemical hardness, electrophilicity, maximum charge transfer, and other parameters were calculated and some of their properties were compared. In the present study, the continuous polar model (PCM) was used to describe the thermodynamic properties of these molecules in different solvents including toluene, ethanol, dichloromethane, dimethyl sulfoxide, and cyclohexane. The results show that the impurity increases the dipole moment, electrophilicity, and maximum charge transfer and reduces the energy gap, and chemical hardness of fullerene C76, which means that the reactivity and solubility of fullerene by dopping.