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Buckling and competition of energy and entropy lead conformation of single-walled carbon nanocones

机译:屈曲与能量竞争和熵导致构象   单壁碳纳米锥

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摘要

Using a continuum model, expressions for the elastic energy, defect energy,structure entropy, and mixing entropy of carbon nanocones are proposedanalytically. The optimal conformation of carbon nanocones is studied byimposing minimization of free energy and analyzing the effects that thebuckling of a nanocone's walls have during formation. The model explains theexperimentally observed preference of 19.2 degrees for the cone angle of carbonnanocone. Furthermore, it predicts the optimal conformation of carbon nanoconesto result in a cone angle of 19.2 degrees, radius of 0.35 nm, and criticallength of 24 nm, all of which agree very well with experimental observations.
机译:利用连续模型,提出了碳纳米锥的弹性能,缺陷能,结构熵和混合熵的表达式。通过施加自由能的最小化并分析纳米锥壁在形成过程中的屈曲影响,研究了碳纳米锥的最佳构象。该模型解释了实验观察到的对碳南酮锥角为19.2度的偏爱。此外,它预测了碳纳米锥的最佳构象,从而导致锥角为19.2度,半径为0.35 nm,临界长度为24 nm,所有这些都与实验观察非常吻合。

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