Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

Abstract

[eng] Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio calculations at the HF/4-31G and B3LYP/3-21G//HF/3-21G levels of theory. Several junctions between different size nanotubes have been constructed with the insertion of pentagon-heptagon pairs into the perfect hexagonal lattice. The structural and energetic characteristics of the junctions are reported.