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Recent scanning tunneling spectroscopy (STM) experiments display images withstar and ellipsoidal like features resulting from unique geometricalarrangements of a few adsorbed hydrogen atoms on graphite. Based onfirst-principles STM simulations, we propose a new model with three hydrogenatoms adsorbed on the graphene sheet in the shape of an equilateral trianglewith a hexagon ring surrounded inside. The model reproduces the experimentallyobserved starlike STM patterns. Additionally, we confirm that an ortho-hydrogenpair is the configuration corresponding to the ellipsoidal images. Thesecalculations reveal that when the hydrogen pairs are in the same orientation,they are energetically more stable.

Geometrical indications of adsorbed hydrogen atoms on graphite producing starlike and ellipsoidal features in scanning tunneling microscopy images