eprintid: 10123051 rev_number: 14 eprint_status: archive userid: 608 dir: disk0/10/12/30/51 datestamp: 2021-03-04 10:44:21 lastmod: 2021-12-20 01:03:36 status_changed: 2021-03-04 10:44:21 type: article metadata_visibility: show creators_name: Laborda Lalaguna, P creators_name: Hedgeland, H creators_name: Ryan, P creators_name: Warschkow, O creators_name: Muntwiler, M creators_name: Teplyakov, A creators_name: Schofield, SR creators_name: Duncan, DA title: Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction ispublished: inpress divisions: UCL divisions: B04 divisions: C06 divisions: F64 keywords: Si(001), density functional theory, energy scanned photoelectron diffraction, organic-silicon interface, structure determination note: 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. 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. date: 2021-02-16 date_type: published official_url: http://dx.doi.org/10.1088/1361-648X/abe6dd oa_status: green full_text_type: other language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1851101 doi: 10.1088/1361-648X/abe6dd lyricists_name: Schofield, Steven lyricists_id: SSCHO23 actors_name: Flynn, Bernadette actors_id: BFFLY94 actors_role: owner full_text_status: public publication: Journal of Physics: Condensed Matter event_location: England citation: Laborda Lalaguna, P; Hedgeland, H; Ryan, P; Warschkow, O; Muntwiler, M; Teplyakov, A; Schofield, SR; Laborda Lalaguna, P; Hedgeland, H; Ryan, P; Warschkow, O; Muntwiler, M; Teplyakov, A; Schofield, SR; Duncan, DA; - view fewer <#> (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 <https://doi.org/10.1088/1361-648X%2Fabe6dd>. (In press). Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10123051/1/Laborda%2BLalaguna%2Bet%2Bal_2021_J._Phys.__Condens._Matter_10.1088_1361-648X_abe6dd.pdf