Abstract
Abstract 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.
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