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. 2018 Jul 2;12(7):6881–6894. doi: 10.1021/acsnano.8b02213

Figure 7.

Figure 7

Possible SQ stacking geometries in different diameter SWCNTs. (a) Calculated structure of a single SQ molecule in a (9,7) SWCNT, as optimized at the semiempirical level using the PM6 Hamiltonian with D3H4 correction (top) and using the PM7 Hamiltonian (bottom). (b) Qualitative models of possible stacking of SQ molecules in different diameter SWCNTs, based on the calculated intermolecular distances in π-stacked and head-to-tail SQ dimers. Top to bottom: 1D array of SQ in a (9,7) SWCNT; tilted single-file SQ array and double-file array with small slip-shift between π-stacked monomers are both plausible structures in a (10,9) SWCNT; and a staggered double-file array of SQ molecules in a (12,8) SWCNT would explain the even larger redshift. In panel a, spheres represent atom’s standard van der Waals radii.