Abstract

VAHABI, Vahid  and  SOLEYMANABADI, Hamed. A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde. J. Mex. Chem. Soc [online]. 2016, vol.60, n.1, pp.34-39. ISSN 1870-249X.

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.

Keywords : Nanostructures; Surfaces; Ab initio calculations; Electronic structure.

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