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Molecular dynamics simulations of atomic scale processes at dose approach in non-contact atomic force microscopy

机译:非接触原子力显微镜中剂量法下原子尺度过程的分子动力学模拟

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Using model systems consisting of ionic tips interacting with ionic surfaces, we have performed non-equilibrium molecular dynamics simulations of atomic scale imaging in non-contact atomic force microscopy at close approach to the surface, where structurally reversible instabilities consisting of surface atom jumps can lead to a hysteresis in the tip force. This results in dissipated energies comparable to those observed experimentally for similar systems. The development of reversible instabilities is dependent on the nature of the tip and surface, the tip lateral position, distance of closest approach and system temperature. For the first time, we present constant height dissipation images of the MgO(001) surface imaged with an anion terminated MgO tip and the NaCl(001) surface imaged with an anion terminated NaCl tip which show different contrast mechanisms. We also find much larger dissipation energies at low coordinated surface sites. When an MgO tip is brought close to the NaCl(001) surface at low temperatures, a surface atom is permanently pulled away from the surface on retraction; however, we find that the system returns to its original configuration leading to stable imaging at higher temperatures.
机译:使用由与离子表面相互作用的离子尖端组成的模型系统,我们在非接触原子力显微镜下以接近表面的方式执行了原子尺度成像的非平衡分子动力学模拟,其中由表面原子跃迁构成的结构可逆的不稳定性可能导致尖端力有滞后现象。这会产生与类似系统实验观察到的相当的耗散能量。可逆不稳定性的发展取决于尖端和表面的性质,尖端的横向位置,最接近距离和系统温度。首次,我们展示了用阴离子封端的MgO尖端成像的MgO(001)表面和用阴离子封端的NaCl尖端成像的NaCl(001)表面的恒定高度耗散图像,这些图像显示了不同的对比机制。我们还发现在低配位表面位置处的耗散能量更大。当在低温下使MgO尖端靠近NaCl(001)表面时,表面原子会在缩回时被永久拉离表面。但是,我们发现系统返回到其原始配置,从而可以在较高温度下稳定成像。

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