title: Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111).
abstract: We present a modification of the standard electron transport methodology based on the (non-equilibrium) Green's function formalism to efficiently simulate STM-images. The novel feature of this method is that it employs an effective embedding technique that allows us to extrapolate properties of metal substrates with adsorbed molecules from quantum-chemical cluster calculations. To illustrate the potential of this approach, we present an application to STM-images of C58-dimers immobilized on Au(111)-surfaces that is motivated by recent experiments.
authors: Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), D-76021 Karlsruhe, Germany.
authors: Jan
authors: J
authors: Wilhelm
authors: Michael
authors: M
authors: Walz
authors: Melanie
authors: M
authors: Stendel
authors: Alexei
authors: A
authors: Bagrets
authors: Ferdinand
authors: F
authors: Evers