Structural development and energy dissipation in simulated silicon apices.
Structural development and energy dissipation in simulated silicon apices.
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DOI：
10.3762/bjnano.4.106
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发表时间：
2013-12-20
影响因子：
3.1
通讯作者：
Moriarty P
中科院分区：
文献类型：
--
作者：
Jarvis SP;Kantorovich L;Moriarty P
本文用密度泛函理论（DFT）计算方法研究了硅尖端的稳定性。我们发现一些尖端结构——建模为小而简单的簇——在操作过程中显示出稳定性的变化，这取决于它们相对于样品表面的取向。此外，我们观察到不稳定结构可以通过用DFT计算的F(z)曲线中存在的特征滞后行为来揭示，这对应于由可逆结构变形引起的数百毫伏电子伏特的尖端诱导耗散。此外，为了模拟低温NC-AFM实验中尖端尖端的结构演变，我们模拟了一个重复的尖端表面压痕，直到尖端结构收敛到一个稳定的终止，并且不再观察到特征的滞后行为。我们的计算表明，仅仅改变一个旋转自由度就可以对尖端-表面相互作用产生与完全不同的尖端结构一样可测量的影响。
In this paper we examine the stability of silicon tip apices by using density functional theory (DFT) calculations. We find that some tip structures - modelled as small, simple clusters - show variations in stability during manipulation dependent on their orientation with respect to the sample surface. Moreover, we observe that unstable structures can be revealed by a characteristic hysteretic behaviour present in the F(z) curves that were calculated with DFT, which corresponds to a tip-induced dissipation of hundreds of millielectronvolts resulting from reversible structural deformations. Additionally, in order to model the structural evolution of the tip apex within a low temperature NC-AFM experiment, we simulated a repeated tip–surface indentation until the tip structure converged to a stable termination and the characteristic hysteretic behaviour was no longer observed. Our calculations suggest that varying just a single rotational degree of freedom can have as measurable an impact on the tip–surface interaction as a completely different tip structure.
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