A computational study was conducted using the density functional theory (DFT) method to determine the energy stability of a system composed of deoxyribonucleic acid/ribonucleic acid (DNA/RNA) nucleobase molecules on Fullerene C${}_{60}$ as a potential gene delivery system. The feasibility of the system for gene delivery and nanomedicine applications was assessed by examining the strong geometric bonds formed between Adenine, Cytosine, Guanine, Thymine, and Uracil nucleobases and C${}_{59}$Si molecules in close proximity to Fullerene. The bonding affinities of each nucleobase with Fullerene were observed to follow the order Uracil > Guanine > Cytosine > Thymine > Adenine. Furthermore, calculations of adsorption and formation energies were performed to determine the most stable configuration within the Fullerene structure. Guanine demonstrated the highest stability, indicating its potential as an efficient carrier for the delivery of guanine-based genetic material into cells. Additionally, the Fullerene surface exhibited a high propensity for Cytosine adherence, as evidenced by the lowest adsorption energy observed for the interaction between Cytosine and Fullerene. The potential application of Si-doped Fullerene C60 as a gene delivery system was highlighted, based on the strong interactions observed with DNA/RNA nucleobase molecules. These valuable insights will contribute to the development of efficient gene delivery strategies and offer promising prospects for advancing gene therapy and nanomedicine.

使用密度泛函理论 (DFT) 方法进行计算研究，以确定富勒烯 C 上由脱氧核糖核酸/核糖核酸 (DNA/RNA) 核碱基分子组成的系统的能量稳定性${}_{60}$作为一种潜在的基因传递系统。通过检查腺嘌呤、胞嘧啶、鸟嘌呤、胸腺嘧啶和尿嘧啶核碱基与 C 之间形成的强几何键来评估该系统用于基因传递和纳米医学应用的可行性。${}_{59}$硅分子与富勒烯非常接近。观察到每个核碱基与富勒烯的键合亲和力遵循尿嘧啶>鸟嘌呤>胞嘧啶>胸腺嘧啶>腺嘌呤的顺序。此外，还进行了吸附能和形成能的计算，以确定富勒烯结构内最稳定的构型。鸟嘌呤表现出最高的稳定性，表明其作为将鸟嘌呤遗传物质递送至细胞的有效载体的潜力。此外，富勒烯表面表现出高度的胞嘧啶粘附倾向，观察到的胞嘧啶和富勒烯之间相互作用的最低吸附能证明了这一点。基于观察到的与 DNA/RNA 核碱基分子的强相互作用，强调了硅掺杂富勒烯 C60 作为基因传递系统的潜在应用。这些宝贵的见解将有助于开发有效的基因传递策略，并为推进基因治疗和纳米医学提供广阔的前景。