Anomalous Compression of D₅(450)-C₁₀₀ by Encapsulating La₂C₂ Cluster instead of La₂

Abstract

We demonstrate that a finite-length (10,0) carbon nanotube (CNT) with two fullerene caps, namely D5(450)-C100, is an ideal prototype to study the mechanical responses of small CNTs upon endohedral metal doping. Encapsulation of a large La2C2 cluster inside D5(450)-C100 induces a 5% axial compression of the cage, as compared with the structure of La2@D5(450)-C100. Detailed crystallographic analyses reveal quantitively the flexibility of the [10]cyclacene-sidewall segment and the rigidity of the pentagon-dominating caps for the first time. The internal C2-unit acts as a molecular spring that attracts the surrounding cage carbon atoms through strong interactions with the two moving lanthanum ions. This is the first crystallographic observation of the axial compression of CNTs caused by the internal stress, which enhances our knowledge about the structural deformation of novel carbon allotropes at the atomic level.