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We investigate the adsorption of a single tetracyanoethylene (TCNE) moleculeon the silver (001) surface. Adsorption structures, electronic properties, andscanning tunneling microscopy (STM) images are calculated withindensity-functional theory. Adsorption occurs most favorably in on-topconfiguration, with the C=C double bond directly above a silver atom and thefour N atoms bound to four neighboring Ag atoms. The lowest unoccupiedmolecular orbital of TCNE becomes occupied due to electron transfer from thesubstrate. This state dominates the electronic spectrum and the STM image atmoderately negative bias. We discuss and employ a spatial extrapolationtechnique for the calculation of STM and scanning tunneling spectroscopy (STS)images. Our calculated images are in good agreement with experimental data.

Adsorption and STM imaging of tetracyanoethylene on Ag(001): An ab-initio study