In-Depth Atomic Structure of the Pentacene/Cu(110) Interface in the Monolayer Coverage Regime: Theory and X-ray Diffraction Results
Abbreviated Journal Title
J. Phys. Chem. C
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; BASIS-SET; AU(110); ADSORPTION; CU(110); METALS; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary
The atomic structure of the pentacene/Cu(110) interface for coverages at and just below one monolayer has been determined by surface X-ray diffraction (SXRD), supported by state-of-the-art density functional theory (DFT) calculations. The in-depth sensitivity of SXRD to atom positions allows tracking the adsorption-induced distortions down to the fifth substrate layer. The main feature of the DFT model, namely, the buckling induced in the substrate, is fully confirmed by the experiment. The considerable atomic displacements which are the same for the two coverages under investigation are a signature of the strong moleculesubstrate interaction, indicative of an adsorption mechanism of chemisorption type.
Journal of Physical Chemistry C
"In-Depth Atomic Structure of the Pentacene/Cu(110) Interface in the Monolayer Coverage Regime: Theory and X-ray Diffraction Results" (2014). Faculty Bibliography 2010s. 6048.