%0 Journal Article %T Pyrrole Detection by BeO Nanotube: DFT Studies %J International Journal of New Chemistry %I Iranian Chemical Science and Technologies Association %Z 2645-7237 %A Salari, Ali Akbar %A Ebrahimikia, Maryam %A Ahmadaghaei, Nastaran %A Dehdari, Behnaz %A Noei, Maziar %D 2014 %\ 09/01/2014 %V 1 %N 3 %P 134-144 %! Pyrrole Detection by BeO Nanotube: DFT Studies %K Nanotube %K DFT %K Pyrrole %K sensor %R 10.22034/ijnc.2014.10912 %X Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is   a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorption energy changed. Calculation showed that when the nanotube is doping by P, the adsorption energy is about -29.04kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Beryllium oxide nanotube is not suitable adsorbent for  pyrrole, but when the BeONT doped by P atom the amount of Eg was less than pristine BeONT and that is a suitable semiconductor.  %U https://www.ijnc.ir/article_10912_cbdcaf0fac41456ecb33d43538a47edd.pdf