Superstructures in arrays of rotated graphene layers: Electronic structure calculations

摘要: We have applied first-principles total-energy electronic structure calculations in the local-density approximation to obtain spatial charge density for a three-layer graphene array with top surface rotated by $21.8\ifmmode^\circ\else\textdegree\fi{}$. It is possible identify superstructures over layer, known as moir\'e patterns, this system. This kind of superstructure has been reported experimentally during scanning tunneling microscopy (STM) measurements. Within framework, we show that simulated STM images are strongly influenced relative rotation layer respect underlying graphite. In particular case relate stacking sequence atoms intensity maxima at different tip-surface distances.