Title

In-Depth Atomic Structure of the Pentacene/Cu(110) Interface in the Monolayer Coverage Regime: Theory and X-ray Diffraction Results

Authors

Authors

M. Sauvage-Simkin; A. Coati; Y. Garreau; A. Vlad; K. Muller; A. Bendounan;A. Kara

Comments

Authors: contact us about adding a copy of your work at STARS@ucf.edu

Abbreviated Journal Title

J. Phys. Chem. C

Keywords

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; BASIS-SET; AU(110); ADSORPTION; CU(110); METALS; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

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 moleculesubstrate interaction, indicative of an adsorption mechanism of chemisorption type.

Journal Title

Journal of Physical Chemistry C

Volume

118

Issue/Number

48

Publication Date

1-1-2014

Document Type

Article

Language

English

First Page

27815

Last Page

27822

WOS Identifier

WOS:000345891900025

ISSN

1932-7447

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