材料科学  >> Vol. 2 No. 1 (January 2012)

纳米线的螺旋多壳层结构
Helical Multi-Shell Structure of Nanowires

DOI: 10.12677/ms.2012.21010, PDF, HTML, XML, 下载: 2,939  浏览: 10,564 

作者: 魏国玲, 彭传校, 王丽*

关键词: 多壳层螺旋纳米线结构稳定性分子动力学模拟
Helical Multi-Shell Nanowires; Structural Stability; Molecular Dynamics Simulation

摘要: 本文采用卷曲法构造了多壳层纳米线并对其进行分子动力学模拟以探讨其结构的稳定性。根据该方法制作的纳米线,部分结构经过驰豫后仍稳定存在,如(11, 11) (5, 5)和(12, 12) (6, 6)纳米线,结构几乎保持不变;部分纳米线结构发生较大转变:(9, 9) (3, 3)转变成类似HCP结构,(10, 5) (4, 2)转变成了典型的FCC <110>结构。(9, 6) (3, 2),(12, 8) (6, 4),(12, 10) (6, 5)和(14, 10) (7, 5)结构的纳米线,驰豫后尽管其偶分布函数变化不显著,但横截面与初始构型相差较大,表明这些结构的不稳定性。而(11, 6) (4, 2), (13, 7) (6, 3)和(14, 8) (7, 4)结构处于螺旋结构和面心立方结构的中间状态。

文章引用: 魏国玲, 彭传校, 王丽. 纳米线的螺旋多壳层结构[J]. 材料科学, 2012, 2(1): 58-61. http://dx.doi.org/10.12677/ms.2012.21010

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