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A massive interest has arisen in nanocapsule, and it is used in different fields. Carbon nanotubes and fullerene are the most commonly used nanomaterials due to their remarkable properties, such as optical, mechanical, electrical, and thermal properties. Especially in biomedical science, nanocapsules are highly recommended to be applied as carriers for drugs. From the Magic bullet theory, it is expected that the nanocapsules can deliver drugs to the target cells, which can reduce the side effects on the nontargeted cells. In this research, we design a new nanocapsule consisting of a finite-length single-wall carbon nanotube with two end caps which are hemispheres of C60 fullerene. By using elementary mechanics and mathematical modelling, we can determine the exact formulae and their numerical solutions of nonbonded interactions between the nanocapsules and the atoms Li, Na, K, Rb, Cs, Ca, Ni, Zn, and Pb which are assumed to be located in the middle of the nanocapsules. Therefore, the optimal lengths of the carbon nanotubes for each case of atoms are determined. This research is a guideline for studying the interaction between the drug and the nanocapsule in the drug delivery system.

The New Design Nanocapsules from Interactions between Atoms and Carbon Nanotubes with End Caps