Modeling Interactions of Iron Atoms Encapsulated in Nanotubes

The behavior and electronic structure of the carbon boron nitride nanotubes that interact with iron atom were studied using Lennard–Jones potential hybrid discrete-continuum approach. iron-filled explored by means classical applied mathematics in order to develop an understanding underlying mechanisms encapsulation metal atoms inside nanotubes. Herein, we examined suction energy then equilibrium offset positions zigzag armchair single-walled nanotubes, obtain optimal radii tubes encapsulate determining provide minimum interaction energies. Our observations indicate behaviour depends on predict it is less likely for be enclosed when value tube radius than ≈2.5 Å. nanotube necessary fully enclose has a ≈4.2 both which approximately corresponds energies −1.8 kcal/mol. In its entirety, this work presents approach might further