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- W2600335536 abstract "We explore the effect of capping of finite (10,5) carbon nanotube (SWCNT) with various functional groups, including methylene, ether, ester, and carboxylic derivatives, having different electron withdrawing/donating properties. Using density functional theory (DFT) and time-dependent DFT (TDDFT), we found that the sp2-hybridization of the bonding atom of the capping groups and the number of such groups plays the predominant role in eliminating optically inactive edge-localized midgap states, while withdrawing/donating properties of the functional groups are less significant. Our calculations show that two sp2-groups, like methylene derivatives, combined with hydrogens are an optimal capping scheme for (10,5) SWCNT to provide the well-opened energy gap, since sp2-groups can be placed relatively far from each other to minimize the dipole moment at the edges, while preserving conjugation of the edge according to the tube chirality. Absorption spectra demonstrate negligible effects of electron donating/withdr..." @default.
- W2600335536 created "2017-04-07" @default.
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- W2600335536 date "2017-04-11" @default.
- W2600335536 modified "2023-09-25" @default.
- W2600335536 title "Tip Functionalization of Finite Single-Walled Carbon Nanotubes and Its Impact on the Ground and Excited State Electronic Structure" @default.
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- W2600335536 doi "https://doi.org/10.1021/acs.jpcc.7b00147" @default.
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