Benzene on silicon: combining STM experiments with first principles studies

We compare scanning tunneling microscope (STM) measurements on the adsorption of benzene on Si(1 0 0) with first principles density functional methods. Adsorption energies and preferred adsorption sites are determined by DFT calculations. The tunnel current is calculated within the transfer-Hamiltonian picture. We show that adsorption energies are reproduced remarkably well by simulations. STM images and line scans are reproduced qualitatively. We discuss the chemical nature of the tip, and we show that the tip used in experiments is consistent with a tungsten terminated tip. (C) 2001 Elsevier Science B.V. All rights reserved.