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- W2178727252 abstract "Abstract The interaction between formaldehyde monomer (H 2 CO) as well as dimer ((H 2 CO) 2 ) and pristine B 12 N 12 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 B 12 N 12 nanocluster. Also it is shown that the pristine B 12 N 12 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 B 12 N 12 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 B 12 N 12 nanocluster could be a promising candidate for detecting formaldehyde molecule. The results indicate that B 12 N 12 may be a promising chemical sensor for detection of formaldehyde molecule." @default.
- W2178727252 created "2016-06-24" @default.
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- W2178727252 date "2016-04-01" @default.
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- W2178727252 title "A DFT study on the formaldehyde (H 2 CO and (H 2 CO) 2 ) monitoring using pristine B 12 N 12 nanocluster" @default.
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- W2178727252 doi "https://doi.org/10.1016/j.physe.2015.11.038" @default.
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