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Scanning tunneling microscopy fingerprints of point defects in graphene: A theoretical prediction

机译：石墨烯中点缺陷的扫描隧道显微镜指纹：理论预测

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摘要

Scanning tunneling microscopy (STM) is one of the most appropriate techniques to investigate the atomic structure of carbon nanomaterials. However, the experimental identification of topological and nontopological modifications of the hexagonal network of sp~2 carbon nanostructures remains a great challenge. The goal of the present theoretical work is to predict the typical electronic features of a few defects that are likely to occur in sp~2 carbon nanostructures, such as atomic vacancy, divacancy, adatom, and Stone-Wales defect. The modifications induced by those defects in the electronic properties of the graphene sheet are investigated using first-principles calculations. In addition, computed constant-current STM images of these defects are calculated within a tight-binding approach in order to facilitate the interpretation of STM images of defected carbon nanostructures.
机译：扫描隧道显微镜（STM）是研究碳纳米材料原子结构的最合适技术之一。然而，实验确定sp〜2碳纳米结构的六边形网络的拓扑和非拓扑修饰仍然是一个巨大的挑战。当前理论工作的目的是预测一些可能在sp〜2碳纳米结构中发生的缺陷的典型电子特征，例如原子空位，双空位，吸附原子和Stone-Wales缺陷。使用第一性原理计算研究了由石墨烯片的电子性能中的那些缺陷引起的改性。另外，在紧密结合方法中计算了这些缺陷的计算出的恒定电流STM图像，以便于解释缺陷的碳纳米结构的STM图像。

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