Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes. Issue 25 (8th May 2019)

• Record Type: Journal Article
• Authors: Maeda, Yutaka; Kuroda, Kiyonori; Tambo, Haruto; Murakoshi, Hiyori; Konno, Yui; Yamada, Michio; Zhao, Pei; Zhao, Xiang; Nagase, Shigeru; Ehara, Masahiro
• Is Part Of: RSC advances. Volume 9:Issue 25(2019)
• Page Start: 13998
• Page End: 14003
• Publication Date: 2019-05-08
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra02183c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The local strain at the addition is cited as another factor controlling the emission wavelength of functionalized SWNTs. 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 SWNTs2a, 2b, 2c, and2d, respectively. Density functional theory (DFT) and time-dependent DFT calculations for2a–2d suggest that "local strain" induced by cycloaddition plays an important role in tuning the local band gap energies of functionalized SWNTs.