Encapsulation of transition metal atoms into carbon nanotubes: a supramolecular approach.

A piggyback ride for transition metals: encapsulation of exohedral metallofullerenes in carbon nanotubes.

We have developed a method that enables the efficient insertion of transition-metal atoms and their small clusters into carbon nanotubes. As a model system, Os complexes attached to the exterior of fullerene C60 (exohedral metallofullerenes) were shown to be dragged into the nanotube spontaneously and irreversibly due to strong van der Waals interactions, specific to fullerenes and carbon nanot...

Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms

The encapsulation of metal atoms within Si-based cage clusters leads to stable metal-encapsulated Si cage clusters (Si-cc). The present work investigates the effect of encapsulation of transition metal atoms (TMAs). We show that the filling factor of the d-band of the TMA is the dominant factor determining the structural configuration of the Si-cc. This results in a contrasting bonding and magn...

Molecular Dynamics Simulation of Nucleation Process of Single-Walled Carbon Nanotubes

Nucleation process of single-walled carbon nanotubes by the catalytic chemical vapor deposition method is studied by classical molecular dynamics simulation. We start the calculation with randomly distributed carbon-source molecules and a nickel cluster to investigate the metal-catalyzed growth of a cap-structure of a nanotube. When the catalytic cluster reaches saturation with carbon atoms, he...

Graphitic encapsulation of catalyst particles in carbon nanotube production.

A new model is proposed for the encapsulation of catalyst metal particles by graphite layers that are obtained, for example, in low-temperature chemical vapor deposition production of carbon nanotubes (CNTs). In this model graphite layers are primarily formed from the dissolved carbon atoms in the metal-carbide particle when the particle cools. This mechanism is in good agreement with molecular...

SUPPORTING INFORMATION Nitrogen Doped Carbon Nanotubes Functionalized by Transition Metal Atoms: A Density-Functional Study