ArticleJournal of molecular modeling2014
Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness.RSC advances · 2024Article
- 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
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The functionalization of pristine and Stone-Wales defected BC3 nanosheets with a pyrene molecule was investigated using density functional theory. Frontier molecular analysis shows that the main interaction is π-π stacking, releasing energies in the range of 143.6 to 169.1 kJ mol(-1). We predicted that after the functionalization process, the electrical conductance of the pristine sheet may be increased. Also, it modifies the work function of the pristine sheet and, as a consequence, its field-emission current densities may significantly enhance. However, the pyrene functionalization results in little change in the electronic properties of the defected sheet.
Identifiers
25503700What OpenQuestion holds
Registered trials
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