Hydrogen and Coordination Bonding Supramolecular Structures of Trimesic Acid on Cu(110)

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• 作者：Thomas Classen ; Magalí ; Lingenfelder ; Yeliang Wang ; Rishav Chopra ; Chariya Virojanadara ; Ulrich Starke ; Giovanni Costantini ; Guido Fratesi ; Stefano Fabris ; Stefano de Gironcoli ; Stefano Baroni
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：December 13, 2007
• 年：2007
• 卷：111
• 期：49
• 页码：12589 - 12603
• 全文大小：1293K
• 年卷期：v.111,no.49(December 13, 2007)
• ISSN：1520-5215

文摘

The adsorption of trimesic acid (TMA) on Cu(110) has been studied in the temperature range between 130and 550 K and for coverages up to one monolayer. We combine scanning tunneling microscopy (STM),low-energy electron diffraction (LEED), reflection absorption infrared spectroscopy (RAIRS), X-rayphotoemission spectroscopy (XPS), and density functional theory (DFT) calculations to produce a detailedadsorption phase diagram for the TMA/Cu(110) system as a function of the molecular coverage and thesubstrate temperature. We identify a quite complex set of adsorption phases, which are determined by theinterplay between the extent of deprotonation, the intermolecular bonding, and the overall energy minimization.For temperatures up to 280 K, TMA molecules are only partly deprotonated and form hydrogen-bondedstructures, which locally exhibit organizational chirality. Above this threshold, the molecules deprotonatecompletely and form supramolecular metal-organic structures with Cu substrate adatoms. These structuresexist in the form of single and double coordination chains, with the molecular coverage driving distinct phasetransitions.