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(a) “Kataura” plot of transition energies vs inverse diameter for metallic (closed dots) and semiconducting type I (open dots) and type II (marked dots) SWNTs based on the extended tight-binding (ETB) model after geometrical structure optimization. (b) Comparison between the ETB calculations for and and the PL empirical fit (crosses)—Ref. 6—after making the many-body corrections of Eq. (1).
Differences between the C–C bond lengths for each SWNT and in the flat graphene layer as a function of curvature . Open, closed, and gray dots denote the bond lengths of zigzag, armchair, and chiral SWNTs, respectively, calculated from the ETB model for the optimized SWNT structures. For comparison, crosses show the bond lengths of zigzag SWNTs from DFT calculations (Ref. 14).
The radial-breathing mode (RBM) frequencies for each SWNT as a function of inverse diameter . The frequencies are calculated from the extended tight-binding (ETB) model for the optimized SWNT structures. Closed, open, and marked dots correspond to metallic, semiconducting type I, and type II SWNTs, respectively. The line shows a linear fit to the calculated points.
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