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.
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