石墨表面吸附氢原子在扫描隧道显微镜图像中产生星形和椭球形特征的几何指示
Geometrical indications of adsorbed hydrogen atoms on graphite producing starlike and ellipsoidal features in scanning tunneling microscopy images
摘要：
最近的扫描隧道光谱（STM）实验显示的图像与星和椭球状的功能，从独特的几何排列的几个吸附在石墨上的氢原子。基于第一性原理STM模拟，我们提出了一个新的模型，即三个氢原子以等边三角形的形状吸附在石墨烯片上，内部包围着一个六边形环.该模型再现了实验观察到的星形STM图案。此外，我们确认了一个邻氢对是对应于椭球图像的配置。这些计算表明，当氢对处于相同的取向时，它们在能量上更稳定。
英文摘要：
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we propose a new model with three hydrogen atoms adsorbed on the graphene sheet in the shape of an equilateral triangle with a hexagon ring surrounded inside. The model reproduces the experimentally observed starlike STM patterns. Additionally, we confirm that an ortho-hydrogen pair is the configuration corresponding to the ellipsoidal images. These calculations reveal that when the hydrogen pairs are in the same orientation, they are energetically more stable.
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