Determination of Adsorbate Structures from 1,4-Phenylene Diisocyanide on Gold
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- 作者：John Kestell ; Rasha Abuflaha ; J. Anibal Boscoboinik ; Michael Garvey ; Dennis W. Bennett ; Wilfred T. Tysoe
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2014
- 出版时间：October 16, 2014
- 年：2014
- 卷：5
- 期：20
- 页码：3577-3581
- 全文大小：338K
- ISSN：1948-7185
文摘
The structure of the 1-D oligomer chains that form on a Au(111) surface following adsorption of 1,4-phenylene diisocyanide (PDI) is explored using reflection鈥揳bsorption infrared spectroscopy and scanning tunneling microscopy (STM). The experimental work is complemented by first-principles density functional theory calculations, which indicate that the previously proposed gold鈥揚DI oligomer chains in which the PDI molecule bridged gold adatoms are thermodynamically stable. In addition, the calculated vibrational modes for this structure are in excellent agreement with the experimental infrared data. The linkage of the PDI units by gold adatoms is confirmed by comparing STM images collected as a function of tip bias with images for the calculated structure by the Bardeen method.