Abstract
The adsorption structures of pyrrole on a Ge(100) surface at low coverage have been investigated using ab initio density-functional theory (DFT) calculations. The most stable configuration is that the adsorbed pyrrole molecule with H dissociated forms a bridge between two down-Ge atoms of neighboring dimer rows through N–Ge bonding and C–Ge interaction. The corresponding simulated images explain well the flower-like features with a dark side observed in the experiment. Also, C–H dissociative structures are found to contribute as a minority to the features. A similar configuration to the most stable one, but with a dissociated H out of the region of interest, can explain the flower-like feature without a dark side. Finally, a C- and N-end-on configuration may be a possible candidate for bright protrusions in the STM images.
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