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Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes.


ABSTRACT: Fine control of the band gap of single-walled carbon nanotubes (SWNTs) has been achieved by the functionalization with dibromoalkanes, namely, 1,3-dibromopropane (1a), 1,4-dibromobutane (1b), 1,5-dibromopentane (1c), and 1,8-bis(bromomethyl)naphthalene (1d). Red-shifted photoluminescence (PL) peaks observed at 1215-1242 nm were assigned to the local band gaps of the chemically functionalized SWNTs 2a, 2b, 2c, and 2d, respectively. Density functional theory (DFT) and time-dependent DFT calculations for 2a-2d suggest that "local strain" induced by cycloaddition plays an important role in tuning the local band gap energies of functionalized SWNTs.

SUBMITTER: Maeda Y 

PROVIDER: S-EPMC9064015 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes.

Maeda Yutaka Y   Kuroda Kiyonori K   Tambo Haruto H   Murakoshi Hiyori H   Konno Yui Y   Yamada Michio M   Zhao Pei P   Zhao Xiang X   Nagase Shigeru S   Ehara Masahiro M  

RSC advances 20190508 25


Fine control of the band gap of single-walled carbon nanotubes (SWNTs) has been achieved by the functionalization with dibromoalkanes, namely, 1,3-dibromopropane (1a), 1,4-dibromobutane (1b), 1,5-dibromopentane (1c), and 1,8-bis(bromomethyl)naphthalene (1d). Red-shifted photoluminescence (PL) peaks observed at 1215-1242 nm were assigned to the local band gaps of the chemically functionalized SWNTs 2a, 2b, 2c, and 2d, respectively. Density functional theory (DFT) and time-dependent DFT calculatio  ...[more]

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