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Theoretical study of carbon-based tips for scanning tunnelling microscopy

机译：碳纳米管尖端扫描隧道显微镜的理论研究

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Motivated by recent experiments, we present here a detailed theoretical analysis of the use of carbon-based conductive tips in scanning tunnelling microscopy. In particular, we employ ab initio methods based on density functional theory to explore a graphitic, an amorphous carbon and two diamond-like tips for imaging with a scanning tunnelling microscope (STM), and we compare them with standard metallic tips made of gold and tungsten. We investigate the performance of these tips in terms of the corrugation of the STM images acquired when scanning a single graphene sheet. Moreover, we analyse the impact of the tip-sample distance and show that it plays a fundamental role in the resolution and symmetry of the STM images. We also explore in depth how the adsorption of single atoms and molecules in the tip apexes modifies the STM images and demonstrate that, in general, it leads to an improved image resolution. The ensemble of our results provides strong evidence that carbon-based tips can significantly improve the resolution of STM images, as compared to more standard metallic tips, which may open a new line of research in scanning tunnelling microscopy.
机译：受近期实验的推动，我们在此介绍了在扫描隧道显微镜中使用碳基导电尖端的详细理论分析。特别是，我们采用基于密度泛函理论的从头算方法，探索了石墨，无定形碳和两个类金刚石尖端，以便使用扫描隧道显微镜（STM）进行成像，并将它们与由金和镍制成的标准金属尖端进行比较。钨。我们根据扫描单个石墨烯片时获得的STM图像的褶皱调查这些技巧的性能。此外，我们分析了尖端样本距离的影响，并表明它在STM图像的分辨率和对称性中起着基本作用。我们还深入探讨了尖端顶点中单个原子和分子的吸附如何修饰STM图像，并证明了一般而言，它可以提高图像分辨率。我们的研究结果的综合提供了有力的证据，表明与更标准的金属探针相比，碳基探针可以显着提高STM图像的分辨率，这可能为扫描隧道显微镜学开辟新的研究领域。

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