A dsorptionof formam ide on si ngle-walled BN nanotubes: A DFT stud y

BNNT s are found to be wi de band gap semiconductors, typically indep endent of on the diameters and chi rality of th e tube [۱]. The functio nalized or doped BNN Ts, which exhibit dramatic changes in electronic properties with resp ect to their pristine counterparts, f urther enlarge the app lication in nanomol ecular rang e. Many studies ha ve focuse d on functionalization of BN nanotubes with more reactive substances [۲-۳]. For mamide is o ne of the si mplest molecules usuall y chosen as model for studying biological systems exhibitin g the peptide type of bonding and D NA structures. Focus of this study is to investigatethe reactivate of NH ۲COH tow ard BNNTs and effect of that upon electronic and struct ural propert ies of BNNT s.

کلیدواژه ها:

Functionalizetion ، Electronic Properties ، B N۴۳zz nano tube ، Form amide