Energetics and electronic structure of tubular Si vacancies filled with carbon nanotubes

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Electronic structure of single-wall, multiwall, and filled carbon nanotubes

We determine the electronic structure of single-wall, multiwall, and filled carbon nanotubes using the local-density-functional formalism. In order to handle these extremely inhomogeneous systems of nested graphene cylinders with 10–10 valence electrons, we adopt a technique that discretizes the eigenvalue problem on a grid and yields simultaneously all occupied and unoccupied states. We apply ...

Crystals of covalently bonded carbon nanotubes: Energetics and electronic structures

Structure and stability of hexagonally polymerized carbon nanotube solids are investigated using a generalized tight-binding molecular-dynamics scheme. The stable structures show internanotube connectivity via the 212 and 214 cycloaddition process. Calculated electronic density of states indicates that the studied materials have semiconducting or insulating properties depending on the type of i...

Energetics and electronic structure of semiconducting single-walled carbon nanotubes adsorbed on metal surfaces

The Electronic Structure of Nonpolyhex Carbon Nanotubes

Generalizing the folding method to any periodic two-dimensional planar carbon structures we have calculated the corresponding electronic structures in the framework of the one orbital one site tight-binding (Bloch-Hückel) method by solving the eigenvalue problems in a numerical way. We discussed the metallic or the nonmetallic behavior of the nanotubes by applying the folding vectors of paramet...