Extraction of (9,8) single-walled carbon nanotubes by fluorene-based polymers

Selective polymer wrapping is a promising approach to obtain high-chiral-purity single-walled carbon nanotubes (SWCNTs) needed in technical applications and scientific studies. We showed that among three fluorene-based polymers with different side-chain lengths and backbones, poly[(9,9-dihexylfluorenyl-2,7-diyl)-co-(9,10-anthracene)] (PFH-A) can selectively extract SWCNTs synthesized from the CoSO4 /SiO2 catalyst, which results in enrichment of 78.3 % (9,8) and 12.2 % (9,7) nanotubes among all semiconducting species. These high-chiral-purity SWCNTs may find potential applications in electronics, optoelectronics, and photovoltaics. Furthermore, molecular dynamics simulations suggest that the extraction selectivity of PFH-A relates to the bending and alignment of its alkyl chains and the twisting of its two aromatic backbone units (biphenyl and anthracene) relative to SWCNTs. The strong π-π interaction between polymers and SWCNTs would increase the extraction yield, but it is not beneficial for chiral selectivity. Our findings suggest that the matching between the curvature of SWCNTs and the flexibility of the polymer side chains and the aromatic backbone units is essential in designing novel polymers for selective extraction of (n,m) species.