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

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• 作者：Wenting Cai ; Lipiao Bao ; Shasha Zhao ; Yunpeng Xie ; Takeshi Akasaka ; Xing Lu
• 刊名：Journal of the American Chemical Society
• 出版年：2015
• 出版时间：August 19, 2015
• 年：2015
• 卷：137
• 期：32
• 页码：10292-10296
• 全文大小：374K
• ISSN：1520-5126

文摘

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.