Metal-organic interaction probed by First Principles STM simulations

The Review is devoted to recent progress made from the combination of Scanning Tunneling Microscope (STM) experiments and First Principles atomistic simulations in the chemical characterization of metal-organic Interfaces Density Functional Theory (DFT) has now reached the point to mimic in a quantitative way two pillars of the STM probe the imaging mode convoluting the topographic and electronic properties and the spectroscopy modes comprising of elastic and inelastic detection ways We present a selection of hybrid interfaces ranging from isolated benzene derivatives to thin honeycomb carbon film - a single graphene layer deposited onto transition metal surfaces The direct experimental analysis of these interfaces was error-prone necessitating the confrontation with First Principles atomistic simulations The few examples thus illustrate the power of different kinds of STM simulations to complement the STM data in order to unambiguously identify the chemical structure of organic adsorbates (C) 2010 Elsevier Ltd All rights reserved