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单壁碳纳米管的结构和弹性特征

Structural and Elastic Properties of Single-walled Carbon Nanotubes
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摘要 提出一个精确的理论模型以研究单壁碳纳米管的结构和弹性特征。单壁碳纳米管看作由石墨片卷曲为圆柱形状得到,引入3个参数以描述卷曲过程中的连续几何变化,精确地计算原子键长,借助Brenner势函数计算了原子能量。通过最小化原子能量,确定了单壁碳纳米管的结构特征,弹性常数由能量密度对3个几何参数的二阶导数来计算。分析和讨论了不同手性和半径的单壁碳纳米管的结构和弹性特征。 This paper presents a continuum model to predict the structural and elastic properties of single-walled carbon nanotubes （SWCNTs）. A SWCNT is viewed as being formed by rolling up a graphite sheet into the cylindrical shape, and three parameters are introduced to describe the associated geometrical change. The microscale bond lengths are calculated exactly, and the Brenner potential is employed to estimate the atomic energy. The structural property of SWCNTs is determined by minimizing the atomic energy, and their elastic property is calculated from the second-order derivatives of the energy density with respect to the three geometrical parameters. The dependence of the structural and elastic properties of SWCNTS on their chirality and radius are researched and discussed.
作者 孙玉周 李申 王辉
机构地区 中原工学院土木建筑系 河南工业大学土木工程系
出处 《武汉理工大学学报》 CAS CSCD 北大核心 2009年第14期60-63,共4页 Journal of Wuhan University of Technology
基金 国家自然科学基金(50577068/E070104)
关键词 碳纳米管 连续分析 结构特征 弹性常数 carbon nanotubes continuum study structural property elastic constants
分类号 TB332 [一般工业技术—材料科学与工程]
  • 相关文献

参考文献10

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二级参考文献8

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武汉理工大学学报
2009年 第14期

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