شماره ركورد كنفرانس :
3946
عنوان مقاله :
Investigating effect of SiC nanotubes radius on the adsorption of CO molecule by DFT calculation Method
پديدآورندگان :
Hassanzadeh Farid faridhassanzadeh@yahoo.com Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University , Amani Ahmad - Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University , Parsamehr Parastoo - Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University
كليدواژه :
: SiC nanotubes , Adsorption , DFT method , Radius increasing
عنوان كنفرانس :
اولين همايش ملي فناوريهاي نوين در شيمي و مهندسي شيمي
چكيده فارسي :
In this study, five models with different radius of zigzag SiC nanotubes is used. All results are counted using density functional theory (DFT), B3LYP method and 6-31G* basis set of Gaussian 09 software. The results show that the highest and lowest absorption of CO molecules obtained in chirality index (7,0) and (4,0), respectively. The current results clearly indicate that adsorption process of SiCNTs with chirality index (5,0)–(7,0) is chemical, but for (4,0)–(8,0)–(9,0) is physical in nature. In this study, our reviews shows that nanotubes with the chirality (7,0) are the most suitable option for the absorption of CO on zigzag SiC nanotubes.
