Pyrrole detection by BeO nanotube: DFT studies

Document Type: Research Paper

Authors

1 Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran

2 Department of Chemistry, College of chemistry,MalekAshtar University of Technology

3 Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

Abstract

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. 

Keywords


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