Title
In-Depth Atomic Structure Of The Pentacene/Cu(110) Interface In The Monolayer Coverage Regime: Theory And X-Ray Diffraction Results
Abstract
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 molecule-substrate interaction, indicative of an adsorption mechanism of chemisorption type.
Publication Date
12-4-2014
Publication Title
Journal of Physical Chemistry C
Volume
118
Issue
48
Number of Pages
27815-27822
Document Type
Article
Personal Identifier
scopus
DOI Link
https://doi.org/10.1021/jp505403z
Copyright Status
Unknown
Socpus ID
84915750136 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/84915750136
STARS Citation
Sauvage-Simkin, Michèle; Coati, Alessandro; Garreau, Yves; Vlad, Alina; and Müller, Kathrin, "In-Depth Atomic Structure Of The Pentacene/Cu(110) Interface In The Monolayer Coverage Regime: Theory And X-Ray Diffraction Results" (2014). Scopus Export 2010-2014. 8364.
https://stars.library.ucf.edu/scopus2010/8364