Structural and electronic properties of chiral carbon nanotubes

Density functional calculations have been carried out to predict the structural and electronic properties of chiral (n, m) carbon nanotube (n= 5, 7; m=1). The calculations were performed using the FP- LAPW method with GGA approximation for the exchange-correlation functional. In addition the young s modulus and the carbon-carbon bondÅ lengths for (5, 1) CNTs were equal to 1.18 TP and 1.412 respectively. The electronic band structure demonstrates that CNTs (7, 1) have metallic behavior with 0.1 eV Van Hove Singularity as well.

Keywords:

chiral carbon nanotubes , ab inito calculations , density functional theory , electronic structure