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

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• 作者：Mich猫le Sauvage-Simkin ; Alessandro Coati ; Yves Garreau ; Alina Vlad ; Kathrin M眉ller ; Azzedine Bendounan ; Abdelkader Kara
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 4, 2014
• 年：2014
• 卷：118
• 期：48
• 页码：27815-27822
• 全文大小：483K
• ISSN：1932-7455

文摘

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鈥搒ubstrate interaction, indicative of an adsorption mechanism of chemisorption type.