Influence othe Stru ctural Properties of Swcnts in Phenol A dsorptio n: Density Fu nctinal Theory Stud y

Since their disco very (۱), carbon nanotubes have stimulate d intense e xperimenta l and theoretical interest in their physics chem istry, and materials science. Their unique stru cture and properties m ake them proper for a variety of potential application s (۲). Aromatic comp ounds interacting with SWNTs are of particula r interest. Noncovalentsidewall SWNT functionalization with aromatic organic molecules has attracted increasing attention (۳, ۴). Using SWNTs as sensors for some aroma tics has als o been demo nstrated ex perimentally . The other hand phenol is produced on a large scale as a precursor to many materials and useful comp ounds. Prolonged contac t with phenol, gives the irreversibl e harm to hu mans and … (۵). Therefore, a fundamental the oretical and systematic understandi ng of SWN T interaction with benzene derivatives, which ap pear as building blocks in large or ganic and biological systems, is nec essary.

کلیدواژه ها:

nanotube ، DFT ، sensor ، pheno l