Nanomechanics of bidentate thiolate ligands on gold surfaces.
Nanomechanics of bidentate thiolate ligands on gold surfaces.
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DOI：
10.1103/physrevlett.114.075501
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发表时间：
2015-02
影响因子：
8.6
通讯作者：
Martin E. Zoloff Michoff;J. Ribas-Ariño;D. Marx
中科院分区：
文献类型：
--
作者：
Martin E. Zoloff Michoff;J. Ribas-Ariño;D. Marx
计算研究了吸附在缺陷金表面的双齿硫醇中分离硫原子的链长对相应分子-金结断裂的影响。热解吸总是产生环状二硫化物。相反，机械力化学脱附导致环状金络合物，其中金属原子从表面被提取并被硫原子保持在镊子状的排列中。根据Au-Au键和Au-S配位数的定向机械操纵，这一现象是合理的。此外，链条的柔韧性对接头的机械强度也有重要影响。
The effect of the chain length separating sulfur atoms in bidentate thiols attached to defective gold surfaces on the rupture of the respective molecule-gold junctions has been studied computationally. Thermal desorption always yields cyclic disulfides. In contrast, mechanochemical desorption leads to cyclic gold complexes, where metal atoms are extracted from the surface and kept in tweezer-like arrangements by the sulfur atoms. This phenomenon is rationalized in terms of directional mechanical manipulation of Au-Au bonds and Au-S coordination numbers. Moreover, the flexibility of the chain is shown to crucially impact on the mechanical strength of the junction.