欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
利用PM3方法对不同直径（1．6—40．7A）、长度（1．2～20．9A）和类型（扶手椅型、锯齿型及手性型）的开口单壁纳米管的热力学稳定性进行了系统研究。结果表明：直径大于10A的比较稳定；扶手椅型比其他类型的稳定：直径相同时，长度长的比短的稳定：原子数相同时，具有适当长径比的结构较为稳定：扶手椅型的电子结构主要取决于纳米管的长度，而锯齿型则取决于管的直径。所得结论与其它量化计算结果以及实验观测相符合。
英文摘要：
Using PM3 semiempirical method, we have systematically studied the stability of open-ended single-walled carbon nanotubes with different diameters （from 1.6 to 40.7A）, lengths （from 1.2 to 20.9A） and chiralities （containing armchair, zig-zag and chiral） by comparing their energies and electronic structures. The calculated results show that the nanotubes with diameter larger than 10A would be thermodynamically stable, and the smallest open-ended single-walled carbon nanotubes are armchair （2, 2） and zig-zag （4, 0）. Armchair nanotubes are more stable than other chiralities, and the longer nanotubes with ends open are thermodynamically more stable. The electronic structures of armchair tubes mainly depend on the tubular length, while the tubular diameter has more influences on zig-zag tubes. Properly slim nanotubes are energetically more stable than fiat ones. These conclusions are in good agreement with the published results by quantum-chemical methods and experimental observations.
同期刊论文项目
同项目期刊论文
A dynamic lattice searching method with interior operation for unbiased optimization of large Lennar
Optimization of Bimetallic Cu–Au and Ag–Au Clusters by Using a Modified Adaptive Immune Optimization
Can the anomalous aqueous solubility of (-cyclodextrin be explained by its hydration free energy alo
A dynamic lattice searching method with constructed core for optimization of large Lennard-Jones clu
Performance of the semiempirical AM1, PM3, MNDO, and tight-binding methods in comparison with DFT me
期刊信息
位置：