F unctionalization of boron nitr ide nanotubes with NH۲CO and COO H functional groups

BNNT s are semiconductors with a wide band gap (۵. ۵ eV), weakl y dependin g on the dia meter, the helicity, and the number of tube walls [۱]. The unusual geometric struc tures and unique electr onic properties offer promising BN NTs applications in na notechnolo gy. However, the relativ ely large ba nd gap and lack of sol ubility in solvents impose great restrictions on wider applications of BNNTs. Therefore, functionalization on the side walls of B N nanotubes may modify their prop erties. Many studies have focused on functionalization of BN nanotubes with more reactive sub stances [۲-۳]. In this p aper,we have investiga ted structural and electronic prope rties of BN۵۳zz nanotub es functionalized with NH۲CO and COOH functional groups by using DFT metho d and the ۶- ۳۱G (d) basis set.

کلیدواژه ها:

Functionalizatian ، Boron nitride nanotube ، Binding en ergy ، Electr onic properties