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 @I_h -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 @I_h -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.