Electronic images of hydrogen-terminated diamond(111) surfaces

Electronic images of hydrogen-terminated C(111) surfaces have been produced by combining a first principles electronic structural calculation with an application visualization system. These images may be compared directly with those obtained from STM experiments, both in constant current and constant height modes. A trihydride phase is found to be the smoothest on the C(111) surface whilst a dihydride surface is seen to be the roughest among the structural models studied in this paper. A 2 x 1 zigzag single chain is shown for a tilted monohydride structure whilst a 1 x 1 hydrogen protruded structure is illustrated for the normally terminated monohydride surface.