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- W2085990498 abstract "Using density functional theory, we have theoretically studied sidewall functionalization of carbon nanotubes (CNT) with a nucleophilic organic carbene, dipyridyl imidazolidene (DPI). When compared to the dissociated system, formation of the adduct from defect-free (5,5) tube and the DPI is weakly exothermic. However, introduction of (5,7,7,5) defect or nitrogen doping at the CNT stabilizes the adduct in both physical and chemical senses, suggesting a possible way to enrich the chemistry of sidewall functionalization. The work function of the adducts is found to decrease by approximately 0.4 eV per DPI/80 atoms. Upon binding of the DPI, electronic structures are modified in such a way that small gaps are introduced, where the size of the gap depends upon the degree of functionalization." @default.
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- W2085990498 date "2004-10-08" @default.
- W2085990498 modified "2023-09-25" @default.
- W2085990498 title "Organic functionalization of sidewall of carbon nanotubes" @default.
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- W2085990498 doi "https://doi.org/10.1063/1.1775783" @default.
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