Abstract

We apply the Self-consistent-charge density-functional tight-binding method to study the encapsulation behavior of spilanthol in the armchair (n,n) (n = 4, 5, 6, 7, and 8) silicon carbide (SiC) and boron nitride (BN) nanotubes. Depending on the chirality, one can classify the interactions as physisorption or chemisorption. In addition, one distributes spilanthol in a linear or helical way along the axis of the nanotube. In systems containing BN nanotubes, one can modulate the charge transfer via changing the chirality of the system. The strongest interaction occurs when one traps a spilanthol molecule inside of (5,5) SiC nanotube. Our results show that the properties of the Spilanthol–carrier complexes are suitable for applications in medicine and also for electronics.

Graphic abstract

中文翻译：

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碳化硅和氮化硼纳米管对水松香醇分子的包封能力

摘要

我们应用自洽电荷密度函数紧束缚方法研究了香波酚在扶手椅（n，n）（n= 4、5、6、7和8）个碳化硅（SiC）和氮化硼（BN）纳米管。根据手性，可以将相互作用分类为物理吸附或化学吸附。另外，人们可以沿纳米管的轴以线性或螺旋方式分布香薄荷醇。在含有BN纳米管的系统中，可以通过改变系统的手性来调节电荷转移。当一个人在（5,5）SiC纳米管内捕集了一个香波醇分子时，就会发生最强的相互作用。我们的结果表明，Spilanthol-载体配合物的性质适用于医学和电子领域。

图形摘要