This work aim is to determine how a C60 fullerene, encapsulated into a (10,10) carbon nanotube, can be ballistically expelled from it by using a colliding capsule. Initially, the C60 fullerene is positioned at rest inside the nanotube. The capsule, also starting from rest but outside of the nanotube, is put in a position such that it can be trapped towards the interior of the nanotube by attraction forces between their atoms. The energy gain associated to the capsule penetration is kinetic energy, giving rise to a high velocity for it. When the capsule reaches the C60 fullerene, it transfers energy to it in an amount that enables the fullerene to escape from the nanotube. The mechanical behavior was simulated by classical molecular dynamics. The intermolecular interactions are described by a van der Waals potential while the intramolecular interactions are described by an empirical Tersoff-Brenner potential for the carbon system.

By combining ab initio methods and interatomic potentials, we investigated the electronic and the structural properties of amorphous silicon nitride. Our results show the trends on the electronic band structure of SiNx (0.5 < x < 1.8) as the nitrogen content changes, and are in good agreement with the experimental data.Hydrogenation of the systems was found to considerably reduce the number of energy levels in the gap. The energy levels which appeared in the materials band gap were compared to the electrically active centers, which have been identified by electron-paramagnetic resonance experiments.