ArticleJournal of molecular modeling2013
Fluorination of BC3 nanotubes: DFT studies.
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 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed, 28 citations in OpenAlex.
- Two-Dimensional Borophene: Properties, Fabrication, and Promising Applications.Research (Washington, D.C.) · 2020Review
- Chemical functionalization of the ZnO monolayer: structural and electronic properties.RSC advances · 2019Article
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
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Abstract
We have studied the adsorption of atomic and molecular fluorines on a BC3 nanotube by using density functional calculations. It was found that the adsorption of atomic fluorine on a C atom of the tube surface is energetically more favorable than that on a B atom by about 0.97 eV. The adsorption of atomic fluorine on both C and B atoms significantly affects the electronic properties of the BC3 tube. The HOMO-LUMO energy gap is considerably reduced from 2.37 to 1.50 and 1.14 eV upon atomic F adsorption on B and C atoms, respectively. Molecular fluorine energetically tends to be dissociated on B atoms of the tube surface. The associative and dissociative adsorption energies of F2 were calculated to be about -0.42 and -4.79 eV, respectively. Electron emission density from BC3 nanotube surface will be increased upon both atomic and molecular fluorine adsorptions due to work function decrement.
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