ArticleJournal of molecular modeling2013
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications.Journal of molecular modeling · 2022Article
- A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne.Journal of molecular modeling · 2022Article
- The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies.Journal of molecular modeling · 2021Article
- A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries.Journal of molecular modeling · 2021Article
- Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.Journal of molecular modeling · 2021Article
- Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug.Journal of molecular modeling · 2020Article
- A computational study on the endohedral alkali metal and ion BJournal of molecular modeling · 2018Article
- A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries.Journal of molecular modeling · 2017Article
- Selective detection of cyanogen halides by BN nanocluster: a DFT study.Journal of molecular modeling · 2017Article
- Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.Journal of molecular modeling · 2017Article
- A theoretical study on monoatomic BN nanochains and nanorings.Journal of molecular modeling · 2016Article
- The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study.Journal of molecular modeling · 2014Article
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2 authors.
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Abstract
We investigated the viability of using a BC2N nanotube to detect formaldehyde (H2CO) molecule by means of B3LYP and M06 density functionals. The results indicate that the molecule is weakly adsorbed on the intrinsic BC2N nanotube releasing energy of 0.8 kcal mol(-1) (at B3LYP/6-31G(d)) without significant effect on the HOMO-LUMO energy gap and electrical conductivity of the tube. Thus, H2CO cannot be detected using this intrinsic nanotube. To overcome this problem, a carbon atom of the tube wall was substituted by a Si atom. It was demonstrated that the Si-doped tube cannot only strongly adsorb the H2CO molecule, but also may effectively detect its presence because of the increase in the electric conductivity of the tube.
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Registered trials
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