Liu Yunhong, Wang Fenying, Zhao Jianwei, Jiang Luyun, Kiguchi Manabu, Murakoshi Kei
Key Laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China 210008.
Phys Chem Chem Phys. 2009 Aug 14;11(30):6514-9. doi: 10.1039/b902795e. Epub 2009 Jun 9.
In this paper, molecular dynamics simulations have been conducted to study the mechanical stretching of copper nanowires which will finally lead to the formation of suspended liner atomic chains. A total of 2700 samples have been investigated to achieve a comprehensive understanding of the influence of temperature and orientation on the formation of linear atomic chains. Our results prove that linear atomic chains do exist for [100], [111] and [110] crystallographic directions. Stretching along the [111] direction exhibits a higher probability in forming the two-atom contact than that along the [110] and [100] directions. However, for longer linear atomic chains, there emerges a reversed trend. In addition, increasing temperature may decrease the formation probability for stretching along [111] and [110] directions, but this influence is less obvious for that along the [100] direction.
在本文中，进行了分子动力学模拟以研究铜纳米线的机械拉伸，最终这将导致形成悬浮的线性原子链。总共研究了2700个样本，以全面了解温度和取向对线性原子链形成的影响。我们的结果证明，对于[100]、[111]和[110]晶向，线性原子链确实存在。沿[111]方向拉伸比沿[110]和[100]方向拉伸形成双原子接触的概率更高。然而，对于更长的线性原子链，出现了相反的趋势。此外，温度升高可能会降低沿[111]和[110]方向拉伸的形成概率，但对于沿[100]方向拉伸，这种影响不太明显。
