Study of functional groups effect on the stability of single-walled carbon nanotubes with different diameters

The structures of ideal zigzag single-wall carbon nanotubes (SWCNTs) with coordinates (3,0), (4,0), (5,0),(6,0), (7,0) (In order to measure the effect of changing the diameter of single-wall carbon nanotubes on its stability)and two different lengths inclouded 6 and 8 Å (In order to measure the effect of changing the length of single-wallcarbon nanotubes on its stability) with a hydroxyl group was fully optimized at the B3LYP/6-311++G** level usingthe gaussian03w software, and the Gibbs free energy(ΔG) and total molecular energy (HF) parameters associated withthe attachment of the OH substituent was determined. The results of the studies show that there is a direct correlationbetween the size(dimeter and length) of the hydroxylized of single walled carbon nanotubes and their stability.

کلیدواژه ها:

hydroxyl group ، zigzag single walled carbon nanotubes (SWCNTs) ، Density functional theory (DFT)