A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

Authors

  • Vahid Vahabi Islamic Azad University
  • Hamed Soleymanabadi Islamic Azad University

DOI:

https://doi.org/10.29356/jmcs.v60i1.68

Keywords:

Nanostructures, Surfaces, Ab initio calculations, Electronic structure

Abstract

It has been previously demonstrated that the electronic properties of pristine BN nanotubes and graphene-like sheets are not sensitive toward presence of H2CO gas. Here, the adsorption of H2CO on the external surface of B12N12 nano-cage is studied using X3LYP and Minnesota density functional calculations. Three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. Gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 eV (X3LYP). The HOMO-LUMO energy gap of the cluster dramatically decreases after the H2CO chemisorption. Thus, B12N12 nanocluster may be used in gas sensor devices for H2CO detection.

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Author Biographies

Vahid Vahabi, Islamic Azad University

Department of Chemistry, College of Science, Central Tehran Branch

Hamed Soleymanabadi, Islamic Azad University

Young Researchers and Elite club, Shahr-e-Rey Branch

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Published

2017-10-12

Issue

Vol. 60 No. 1 (2016): Regular Issue

Section

Regular Articles

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