Abstract
Molecular dynamics (MD) simulations have been used to examine the friction between commensurate self-assembled monolayers (SAMs) on Au (111). The discrepancy between sawtoothed friction force and the discontinuous molecular movements reveals the complex dynamics of the closed-packing chains under shearing. Molecules in the lower monolayer can be divided into two groups with a phase difference of π. The periodic motion of the molecules is not synchronous with the frictional stick-slip loops, which result in a second-order valley in friction curves.
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The lattice constant of gold (111) is a = 2. 884 Å, and the NN distance of monolayers is √ 3a = 5 Å. In one stick-slip segment, the relative displacement between tail groups of opposite monolayers in the x direction is √ 3a/2 either of them taking half, namely √3a/4. In figure 4(a) the distance between adjacent MPs (R and F) of head groups in the x direction is √3a/6 which is 2/3 of the displacement of trail groups in one segment.
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Zhang, T., Wang, H. & Hu, Y. Atomic Stick-Slip Friction Between Commensurate Self-Assembled Monolayers. Tribology Letters 14, 69–76 (2003). https://doi.org/10.1023/A:1021743901788
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DOI: https://doi.org/10.1023/A:1021743901788