ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY

Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 2

Abstract

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) 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 pyridine on the pristine nanotubes is a bout -73.29kcal/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 -39.59kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly (Eg=2.55Ev). The BeONT doped with P is suitable semiconductor than the pristine BeONT

Authors and Affiliations

Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Masoumeh Kalhor; Maziar Noei

Keywords

Related Articles

NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones

A new one-pot, efficient three-component condensation of dimedone, urazole and aromatic aldehydes in the presence of silica supported sodium hydrogen sulfate as an effective heterogeneous catalyst for the synthesis of no...

First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing...

Synthesis of Liner Alkyl-benzene Sulfonate Nanoparticle Using Green Promoter and High Efficiency

In this study, linear alkyl-benzene calcium sulfonate nanoparticles were made using linear alkylbenzene. Calcium sulfonate nanoparticles are widely used as an additive in a variety of engine oils and have cleansing, anti...

Initial study of the effect of substrates on Tetrahydrozoline and its nano-constituent drugs

In this paper, the effect of halogen compounds on tetrahedrozoline with nanosized fullerene was investigated. First, the structures of Tetrahydrozoline on a fully vectorized nanoclay were optimized with halogen compounds...

Investigation of Nickle nanoclusters properties by density functional theory

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functio...

Download PDF file
  • EP ID EP46127
  • DOI -
  • Views 335
  • Downloads 0

How To Cite

Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Masoumeh Kalhor; Maziar Noei (2014). ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY. International Journal of new Chemistry, 1(2), -. https://europub.co.uk/articles/-A-46127