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We present a detailed study of a monolayer film of3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (thePTCDA/Ag(111) system). The study is done within density functional theory withthe use of the periodic slab model. The slab is chosen to contain a PTCDAmonolayer film on a silver thin film of different thicknesses (6, 9, and 12layers) with the (111) orientation. We show that one of two surface states ofthe pure Ag(111) films transforms into an unoccupied interface state due to theadsorbate-substrate interaction. The relation of the resulting state to theunoccupied state that has been experimentally observed in the PTCDA/Ag(111)system by scanning tunneling and two photon photoemission spectroscopy isdiscussed.

Ab initio study of origin and properties of a metal-organic interface state of the PTCDA/Ag(111) system