DFT study of interactionof nitrousaminew ith single-walled BN nanotubes

Boron nitride nanotubesare semiconductors with a wide band gap (۵.۵ eV), weakly depending on the diameter, the helicity, and the nu mber of tube walls [۱]. The functio nalized or doped BNNT s, which ex hibit dramatic changes in electronic properties with respec t to their pristine count erparts, furth er enlarge the application in nanom olecular range. Many studies have been performed on th e adsorpti on of various molec ules on th e boron ni tride nano tubes. Nitrosamines constitute a fa mily of pote nt carcinogens and mutagens compound which are formed readily from a diverse set of nitrogen compounds and nitrites or its derivatives [۲]. Nitrou saminesoccure as conta minates in different foo d categories and bever ages [۳]. The aim of this study is to investigate the adsorption of nitrosamine on single wall boron n itride nanot ube .Westu died the re activates of NH۲NO toward BNN Ts and effect of that upon electr onic and stru ctural prope rties of BNNTs.

کلیدواژه ها:

Functionalizetion ، Electronic Properties ، BN۴۳zz nanotube ، Formamide