• pyrrole detection by beo nanotube: dft studies

    کلمات کلیدی :
    جزئیات بیشتر مقاله
    • تاریخ ارائه: 1400/08/01
    • تاریخ انتشار در تی پی بین: 1400/08/01
    • تعداد بازدید: 623
    • تعداد پرسش و پاسخ ها: 0
    • شماره تماس ژورنال: 09122976055

    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 dsorption 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.

سوال خود را در مورد این مقاله مطرح نمایید :

با انتخاب دکمه ثبت پرسش، موافقت خود را با قوانین انتشار محتوا در وبسایت تی پی بین اعلام میکنید
مقالات جدیدترین رویدادها
مقالات جدیدترین ژورنال ها