Abstract Density functional theory (DFT) calculation was carried out to understand the nature of the interactions between Cellulose/single-wall boron nitride nanotube (Ce/SWBNNTs), Fullerene (Ce/C60), and boron nitride nanosheet (Ce/BNNS) as a delivery system. There are very interesting results. So, the electronic properties are affected and altered. SWBNNTs is very sensitive to the Ce due to it has a higher adsorption energy and total energy with a negative sign, which made the Ce/SWBNNTs is more stable comparing to others nanoparticles. The electronic band gap and the shape of the DOS are changed. Also, there is the smallest value of the chemical hardness, which led to require small exaction energies to transfer electrons. Results demonstrated that all electronic properties of these nanoparticles are enhanced with Ce molecule and became very beneficial in various applications. Then, the authoritative inferences displayed in this study will promote the experimentalists to discover and use these nanoparticles as a carrier of the Ce that can lead to useful to proposal all these nanoparticles, which under study as chelating factors in nanovaccines.

中文翻译：

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在纳米疫苗中使用纤维素和各种纳米粒子作为螯合因子：密度泛函理论研究

摘要 进行密度泛函理论 (DFT) 计算以了解纤维素/单壁氮化硼纳米管 (Ce/SWBNNTs)、富勒烯 (Ce/C60) 和氮化硼纳米片 (Ce/BNNS) 之间相互作用的性质：一个传送系统。有非常有趣的结果。因此，电子特性受到影响和改变。SWBNNTs 对 Ce 非常敏感，因为它具有更高的吸附能和带负号的总能量，这使得 Ce/SWBNNTs 与其他纳米粒子相比更稳定。电子带隙和 DOS 的形状发生了变化。此外，化学硬度值最小，这导致需要小的精确能量来转移电子。结果表明，Ce 分子增强了这些纳米粒子的所有电子特性，并在各种应用中变得非常有益。然后，本研究中显示的权威推论将促进实验者发现并使用这些纳米颗粒作为 Ce 的载体，从而有助于提出所有这些纳米颗粒，这些纳米颗粒正在研究中作为纳米疫苗中的螯合因子。