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arXiv 0709.1587cond-mat.mtrl-sci
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用扫描探针针尖操纵单原子的理论:力的特征、恒定高度和恒定力扫描

Theory of single atom manipulation with a scanning probe tip: Force signatures, constant-height, and constant-force scans

Laurent Pizzagalli, Alexis Baratoff

摘要:

我们报告的理论结果预测的原子操纵的银原子在Si(001)表面的扫描探针针尖,并提供洞察操纵现象。一个分子力学技术已被使用,该系统被描述的量子化学方法的短程相互作用和远程的分析模型。考虑到几种形状,方向和化学性质的扫描尖端,我们观察到四种不同的方式来操纵沉积的原子在一个恒定的高度模式。特别是,操作被预测为可能与硅(111)尖不同的尖端形状和吸附原子的位置上的硅表面。在操纵过程中的力的计算显示,特定的变化可以与每种过程。这些力的签名,如在扫描隧道显微镜实验中观察到的尖端高度签名,可以用来推断实验中涉及的过程。最后,我们提出了在恒力模式下的操作的初步结果。

英文摘要:

We report theoretical results predicting the atomic manipulation of a silver atom on a Si(001) surface by a scanning probe tip, and providing insight into the manipulation phenomena. A molecular mechanics technique has been used, the system being described by a quantum chemistry method for the short-range interactions and an analytical model for the long-range ones. Taking into account several shapes, orientations, and chemical natures of the scanning tip, we observed four different ways to manipulate the deposited atom in a constant-height mode. In particular, the manipulation is predicted to be possible with a Si(111) tip for different tip shapes and adatom locations on the silicon surface. The calculation of the forces during the manipulation revealed that specific variations can be associated with each kind of process. These force signatures, such as the tip height signatures observed in scanning tunneling microscope experiments, could be used to deduce the process involved in an experiment. Finally, we present preliminary results about the manipulation in constant-force mode.

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