Phenanthrenequinone adsorbed on Si(001): Geometries, electronic properties, and optical response

The adsorption of phenanthrenequinone on the Si(100) surface is studied by means of first principles calculations using gradient-corrected density functional theory together with ultrasoft pseudopotentials and the projector augmented wave method. A detailed analysis illustrates that the bonding to the surface has to be taken into accurate consideration to reveal the molecule's contribution to the surface optical response.