Study of functional groups effect on the stability of single-walled carbon nanotubes with different diameters
کد مقاله : 1182-PHYSCHEM20
نویسندگان:
ندا تمیمی *، مهدی خیرمند
دانشگاه یاسوج
چکیده مقاله:
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-wall carbon nanotubes on its stability) with a hydroxyl group was fully optimized at the B3LYP/6-311++G** level using the gaussian 03 software, and the Gibbs free energy(∆G) and total molecular energy (HF) parameters associated with the attachment of the OH substituent was determined. The results of the studies show that there is a direct correlation between 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)
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است