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The adsorption of benzene, thiophene, and pyridine on the (111) surface of gold and copper have been studied using density functional theory (DFT). Adsorption geometries and energies as well as the nature of bonding have been analyzed and compared to experimental results. Dispersion effects between neighboring molecules and between molecules and the surface(More)
The accuracy and reliability of the density functional theory (DFT)-D approach to account for dispersion effects in first-principles studies of water-metal interfaces has been addressed by studying several water-metal systems. In addition to performing periodic DFT calculations for semi-infinite substrates using the popular PBE and RPBE functionals, the(More)
Self assembled monolayers (SAMs) made from an aromatic organodithiol, 2-mercaptomethylbenzenethiol (C(6)H(4)SHCH(2)SH) on Au(111) have been investigated in the context of a combined experimental and theoretical approach. The SAMs prepared by immersion of an Au-substrate in corresponding ethanolic solutions were characterized using scanning tunneling(More)
The role of the configuration of metal surface atoms in the interaction between individual large, planar organic molecules and a metal substrate was investigated by low-temperature scanning tunneling microscopy and density functional theory calculations, including a semi-empirical correction scheme to account for dispersion effects. As test case, we used(More)
The influence of the substrate and the deposition conditions-vapor deposition versus deposition from solution-on the structures formed upon self-assembly of deposited bis(terpyridine) derivative (2,4'-BTP) monolayers on different hexagonal substrates, including highly oriented pyrolytic graphite (HOPG), Au(111), and (111)-oriented Ag thin films, was(More)
We have exploited the spatial and kinetic resolution of ellipsometry to monitor the lateral movement of inhomogeneous patches of material in mixed adsorption layers of poly(ethylene imine) and sodium dodecyl sulfate at the air/liquid interface. We show that the choice of sample preparation methods can have a profound effect on the state of the interface for(More)
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