Abstract Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC19… OH in water and SiC19…C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

中文翻译：

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法匹拉韦在原始和掺硅 C20 富勒烯上的 DFT/QTAIM 分析

摘要 富勒烯因其多方面的特性而受到关注。研究了未掺杂和硅掺杂的 C20 富勒烯和法匹拉韦的分子结构和电子特性，即结合能、带隙、亲电指数和分子拓扑分析，以寻找该系统作为药物递送载体的可能应用。密度泛函理论（DFT）和分子中原子的量子理论（QTAIM）被用于研究。发现具有在水中的 SiC19…OH 和气相中的 SiC19…C=O 相互作用边缘的分子结构是最稳定的，其结合能分别为 -57.28 kcal/mol 和 -43.46 kcal/mol。本研究中发现的结果和参数可能会提供对药物输送系统的更多见解。