Empty-state scanning tunneling microscopy image of C2H2 on Si(001) - new evidence for paired end-bridge di-sigma configuration

Abstract

New evidence of the paired end-bridge configuration in the room-temperature adsorption geometries of C2H2 molecules on Si(0 0 1) is presented by scanning tunneling microscopy (STM) and ab initio pseudopotential calculations. The distinct four-leaved feature occupying two adjacent Si dimer sites in the experimental empty-state STM images are well reproduced by simulations of the paired end-bridge adsorption configuration. Calculated energetics suggests that the Si(0 0 1) surface is covered by paired end-bridge structures at the saturation coverage of 1 ML, in agreement with the existing experiments.