STM IMAGES FROM DIAMOND SURFACES - STEPS TOWARDS COMPARISONS OF EXPERIMENT AND THEORY

Stable clean and hydrogenated diamond (100) and (111) surface reconstr uctions found by density functional molecular dynamics (DFMD) are char acterized in their surface electronic properties. For sufficiently lar ge surface slab supercells we have calculated the spatially resolved c harge densities of the highest occupied surface states at constant hei ght, which are compared with recently obtained images from scanning tu nneling microscopy. The calculated charge-density distributions repres ent signatures of the considered surfaces which might be used to under stand and to classify as-grown diamond surfaces.