Fullerene Coalescence in Nanopeapods: A Path to Novel Tubular Carbon

Dynamic topology of fullerene coalescence.

Atomic rearrangements leading to the coalescence of fullerene cages are revealed by topological analysis. Paths found for nanotubes and C(60) consist exclusively of Stone-Wales bond rotations. Computed intermediate states show gradual evolution from separate clusters to completely fused coherent units. Molecular dynamics simulations follow the predicted routes, overcome the nucleation barrier, ...

Orbital hybridization and charge transfer in carbon nanopeapods.

We investigate the electronic structure of the fullerenes encapsulated inside carbon nanotubes, the so-called nanopeapods, using the first-principles study. The orbital hybridization of LUMO+1 (the state above the lowest unoccupied molecular orbital) of C60, rather than LUMO as previously proposed, with the nanotube states explains the peak at approximately 1 eV in recent scanning-tunneling-spe...

Coalescence of fullerene cages: Topology, energetics, and molecular dynamics simulation

Sequential atomic rearrangements leading to the coalescence of fullerene cages or tubes are derived by topological analysis. Qualitative reasoning assists the search for the minimum-energy path, which consists of a jump-to-contact formation of covalent bonds between the separate cages and the following ‘‘plastic flow’’ by exclusively Stone-Wales bond rotations. A connecting neck forms and grows...

Carbon nanotube and boron nitride nanotube hostedC60â•fiV nanopeapods

Field emission of carbon nanotubes and electronic structure of carbon nanopeapods

We calculate the electron emission from nanostructures under an applied electric field using the ab initio pseudopotential method. The transition rates of the electrons are calculated by integrating the time-dependent Schr€ odinger equation for the states initially inside the emitter. A localized basis set is used for obtaining the eigenstates before emission and the potential that drives the f...