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- W1530808003 abstract "This chapter reviews the theoretical and experimental investigations on the chemistry of single-walled C nanotubes (SWNTs) and presents the classification of C nanotubes, sidewall functionalization of SWNTs, and detailed theoretical investigations of Stone–Wales (SW) defects in the (5,5) armchair nanotube. The structures and relative stabilities of the SW defect at different positions and orientations of the (5,5) armchair SWNT are examined, using the Hartree–Fock (HF) and Møller–Plesset perturbation theory through second order (MP2) methods and the Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional. The local curvature is evaluated using the pyramidalization angle at the C sites of the SW defect region and the reactivity is explained based on the pyramidalization angle. The C–C bond shared by two 7-membered rings in the SW defect of SWNT need not always be less reactive than the corresponding bond in the pristine structure. The pyramidalization angles explain the reactivity of different bonds of the SW defect nanotubes. The C–C bonds that are in the 5–7, 5–6, and 7–7 ring fusions of SW defect region are highly reactive compared to defect-free structures because of the high local strain at these sites." @default.
- W1530808003 created "2016-06-24" @default.
- W1530808003 creator A5021701838 @default.
- W1530808003 creator A5026733952 @default.
- W1530808003 date "2007-01-01" @default.
- W1530808003 modified "2023-10-17" @default.
- W1530808003 title "Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes" @default.
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