A Metallofullertube of Ce2@C100 with a Carbon Nanotube Segment: Synthesis, Single‐Molecule Conductance and Supramolecular Assembly

Tubular fullerenes can be considered as end-capped carbon nanotubes with accurate structure, which are promising nanocarbon materials for advanced single-molecule electronic devices. Herein, we report the synthesis and characterization of a metallofullertube Ce2 @D5 (450)-C100 , which has a tubular C100 cage with a carbon nanotube segment and two fullerene end-caps. As there are structure correlations between tubular Ce2 @D5 (450)-C100 and spherical Ce2 @Ih -C80 , their structure-property relationship has been compared by means of experimental and theoretical methods. Notably, single-molecule conductance measurement determined that the conductivity of Ce2 @D5 (450)-C100 was up to eight times larger than that of Ce2 @Ih -C80 . Furthermore, supramolecular assembly of Ce2 @D5 (450)-C100 and a [12]CPP nanohoop was investigated, and theoretical calculations revealed that metallofullertube Ce2 @D5 (450)-C100 adopted a "standing" configuration in the cavity of [12]CPP. These results demonstrate the special nature of this kind of metallofullertube.