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Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction

Laborda Lalaguna, P; Hedgeland, H; Ryan, P; Warschkow, O; Muntwiler, M; Teplyakov, A; Schofield, SR; (2021) Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction. Journal of Physics: Condensed Matter 10.1088/1361-648X/abe6dd. (In press). Green open access

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Laborda+Lalaguna+et+al_2021_J._Phys.__Condens._Matter_10.1088_1361-648X_abe6dd.pdf - Accepted version

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Abstract

The adsorption configurations of a technologically relevant model organic adsorbate on the silicon (001) surface were studied using energy scanned X-ray photoelectron diffraction (PhD). Previous work has established the existence of an interesting vertically-aligned ("flagpole") configuration, where the acetophenone attaches to Si(001) via the acetyl group carbon and oxygen atoms. DFT calculations have predicted two energetically similar variants of this structure, where the phenyl ring is orientated parallel or perpendicular to the rows of silicon dimers on this reconstructed surface. However, previously published experimental measurements, including scanning tunnelling microscopy, X-ray photoelectron spectroscopy, and near-edge X-ray absorption fine structure investigations were unable to distinguish between these two configurations. Here, we apply the unique experimental capabilities of the PhD technique to this system and demonstrate that the dominant adsorption configuration has the phenyl ring parallel to the dimer rows (the end-bridge structure). This information in turn facilitates the determination of the dominant reaction pathway for acetophenone on Si(001), which has remained elusive until now. Information about subtle preferences in reaction pathways that affect the alignment and orientation of organic adsorbates such as acetophenone on technologically-relevant semiconductor surfaces such as Si(001) is critical for the fabrication of future atomically-precise atomic and molecular-scale electronic devices utilising the organic-silicon interface, and this work demonstrates the unique and complementary capabilities of PhD for providing this information.

Type: Article
Title: Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/1361-648X/abe6dd
Publisher version: http://dx.doi.org/10.1088/1361-648X/abe6dd
Language: English
Additional information: As the Version of Record of this article is going to be/has been published on a gold open access basis under a CC BY 3.0 licence, this Accepted Manuscript is available for reuse under a CC BY 3.0 licence immediately. Although reasonable endeavours have been taken to obtain all necessary permissions from third parties to include their copyrighted content within this article, their full citation and copyright line may not be present in this Accepted Manuscript version. Before using any content from this article, please refer to the Version of Record on IOPscience once published for full citation and copyright details, as permission may be required. All third party content is fully copyright protected, and is not published on a gold open access basis under a CC BY licence, unless that is specifically stated in the figure caption in the Version of Record.
Keywords: Si(001), density functional theory, energy scanned photoelectron diffraction, organic-silicon interface, structure determination
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: https://discovery.ucl.ac.uk/id/eprint/10123051
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