A DFT study on the formaldehyde (H2CO and (H2CO)(2)) monitoring using pristine B12N12 nanocluster

作者：Shakerzadeh Ehsan^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2016, 78: 1-9.

DOI：10.1016/j.physe.2015.11.038

• B12N12 Nanocluster
• H2CO
• (H2CO)(2)
• Density functional theory
• Chemical sensor

The interaction between formaldehyde monomer (H2CO) as well as dimer ((H2CO)(2)) and pristine B12N12 nanocluster is investigated at B3LYP/6-311+ +G(d,p) level of theory. It is found that in contrary to the pristine boron nitride nanotube and nanosheet, formaldehyde adsorption induce considerable variation in the electronic properties of the B12N12 nanocluster. Also it is shown that the pristine B12N12 cluster could adsorb up to four monomer and three dimer of formaldehyde molecules in which the HOMO-LUMO gap decreased about 38-55%. Since the conductivity of the B12N12 nanocluster changes by the adsorption of formaldehyde molecules, the presence of this toxic gas could be detected. The Bader theory of atoms in molecules (AIM) is also applied to analyze the interaction of formaldehyde with nanocluster. It is suggested pristine B12N12 nanocluster could be a promising candidate for detecting formaldehyde molecule. The results indicate that B12N12 may be a promising chemical sensor for detection of formaldehyde molecule.

• 出版日期2016-4