| 概 要 |
Encapsulation of atoms and molecules into carbon nanotubes (CNTs) is important in the contexts of sieving and separation of gases, drug delivery etc.
Herein, we study the energetics of encapsulation of noble gas atoms and monocyclic carbon rings into CNTs using the analytical models, developed earlier by James M. Hill and co-workers. The encapsulation process is driven by the non-covalent interactions between the encapsulant and the CNT.
The analyses of the interaction energies, forces, acceptance and suction energies are performed to determine the optimal CNTs that can encapsulate each species. The analytical models employed by us are computationally cheap and can provide important insights into the encapsulation process.
|
