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The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two different adsorption models with the experimental results and show that the molecular self-assembly is caused by a strong structural modification of the Cu(100) surface rather than the formation of a coordination network by diffusing Cu adatoms. Surface atoms become highly buckled and the chemisorption of TCNE is accompanied by a partial charge-transfer.
We present a systematic investigation of molecule-metal interactions for transition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed on Ag(100). Scanning tunneling spectroscopy and density functional theory provide insight into the cha
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the pristine me
We present calculations on energy- and time-resolved two-photon photoemission spectra of images states in Cu(100) and Cu(111) surfaces. The surface is modeled by a 1D effective potential and the states are propagated within a real-space, real-time me
We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3 and cross-li
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap and show t