Size-dependent elastic properties of a single-walled carbon nanotube via a molecular mechanics model
Size-dependent elastic properties of a single-walled carbon nanotube via a molecular mechanics model
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通过分子力学模型研究单壁碳纳米管的尺寸依赖性弹性特性
DOI：
10.1016/s0022-5096(03)00006-1
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发表时间：
2003-06-01
影响因子：
5.3
通讯作者：
Gao, HJ
中科院分区：
文献类型：
--
作者：
Chang, TC;Gao, HJ
提出了一种基于分子力学方法的单壁碳纳米管的弹性性质与其原子结构之间的关系的分析模型。我们推导出弹性模量和泊松比作为纳米管直径的函数的封闭形式的表达式。不同长度尺度的属性通过这些表达式直接连接。分析计算的非手性纳米管的弹性性能，使用力常数从石墨的实验数据得到的那些紧束缚的数值计算的基础上进行比较。这项研究是一个初步的努力，发展分子力学的分析方法，在纳米结构建模的应用。(C)2003爱思唯尔科技有限公司版权所有。
An analytical model based on a molecular mechanics approach is presented to relate the elastic properties of a single-walled carbon nanotube to its atomic structure. We derive closed-form expressions for elastic modulus and Poiss on's ratio as a function of the nanotube diameter. Properties at different length scales are directly connected via these expressions. The analytically calculated elastic properties for achiral nanotubes using force constants obtained from experimental data of graphite are compared to those based on tight binding numerical calculations. This study represents a preliminary effort to develop analytical methods of molecular mechanics for, applications in nanostructure modeling. (C) 2003 Elsevier Science Ltd. All rights reserved.