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首页> 外文会议>2003 Nanotechnology Conference and Trade Show Nanotech 2003 Vol.3 Feb 23-27, 2003 California, USA >Effect of Impurities in the Breaking of Gold Nanowires
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Effect of Impurities in the Breaking of Gold Nanowires

机译：杂质对金纳米线断裂的影响

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Using ab initio Density Functional Theory total energy calculations, we study the influence of H, B, C, N, O, and S in the rupture of a gold nanowire. In particular, using an as realistic as possible model for a suspended gold nanowire under stress, we observe that the Au wire always break at an Au-Au bond, with a maximum bond length between 3.0 and 3.1 A. Therefore, the experimentally observed large Au-Au bonds before the rupture of the nanowire (≈ 3.6 A) is probably due to the presence of light impurities (X) forming Au-X-Au bonds. We obtain that the Au-Au maximum distance for X equals C or N is of the order of 3.9 A, whereas for B and O it is of the order of 4.1 A. On the other hand, H this maximum distance before the rupture of the wire is approximately 3.6 A, being the best candidate to explain the experimental results. An experimentally observed very large Au-Au bond of 4.8 A is probably caused by an Au-S-Au structure, since we obtain for this configuration an Au-Au distance of ≈4.7 A.
机译：使用从头算密度泛函理论的总能量计算，我们研究了H，B，C，N，O和S在金纳米线破裂中的影响。特别是，对于应力下的悬浮金纳米线，使用尽可能逼真的模型，我们观察到金线总是在Au-Au键处断裂，最大键长在3.0至3.1 A之间。因此，实验观察到纳米线断裂（≈3.6 A）之前的Au-Au键可能是由于形成Au-X-Au键的轻杂质（X）的存在。我们得到X等于C或N的Au-Au最大距离约为3.9 A，而B和O的Au-Au最大距离约为4.1A。另一方面，H等于破裂前的最大距离。电线约为3.6 A，是解释实验结果的最佳选择。实验中观察到的4.8 A很大的Au-Au键可能是由Au-S-Au结构引起的，因为我们为该配置获得了≈4.7A的Au-Au距离。

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