Quantum mechan ical Inve stigation o n the Inte raction Between Nitrobenz ene and N anotube

Since their discov ery, carbon nanotubes (CNTs) hav e received an increasing interest due to their novel prope rties and p otential ap plications i n chemical sensors (۱), field emission displays (۲), catalysis (۳–۷) and nano-electronic de vices (۸, ۹). The interaction of SW NTs with chemical species is the m ain ingredi ent for many of these applications. O n the other hand nitrobenzene in addition to being many used in industrial and chemical reactions is highlytoxic in large qu antities and prolonged exposure may cause serious dama ge to the ce ntral nervo us system a nd … (۱۰). Therefore in the present work, the adsorption o f a nitroben zene molecule on two CNTs (۱۰, ۰ zigzag) against (۱۳, ۰ zigzag) were studied and influence of nanot ubes diamet er on the pro cess of abso rption are reviewed

کلیدواژه ها:

nanotube ، DFT ، sensor ، nitro benzene