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Reaction paths of phosphine dissociation on silicon (001)

Warschkow, O; Curson, NJ; Schofield, SR; Marks, NA; Wilson, HF; Radny, MW; Smith, PV; ... Simmons, MY; + view all (2016) Reaction paths of phosphine dissociation on silicon (001). Journal of Chemical Physics , 144 (1) , Article 014705. 10.1063/1.4939124. Green open access

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Abstract

Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH3) molecules on the Si(001) surface at room temperature. We distinguish between a main sequence of dissociation that involves PH2+H, PH+2H, and P+3H as observable intermediates, and a secondary sequence that gives rise to PH+H, P+2H, and isolated phosphorus adatoms. The latter sequence arises because PH2 fragments are surprisingly mobile on Si(001) and can diffuse away from the third hydrogen atom that makes up the PH3 stoichiometry. Our calculated activation energies describe the competition between diffusion and dissociation pathways and hence provide a comprehensive model for the numerous adsorbate species observed in STM experiments.

Type: Article
Title: Reaction paths of phosphine dissociation on silicon (001)
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4939124
Publisher version: http://dx.doi.org/10.1063/1.4939124
Language: English
Additional information: Copyright © 2016 AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in [Warschkow, O; Curson, NJ; Schofield, SR; Marks, NA; Wilson, HF; Radny, MW; Smith, PV; (2016) Reaction paths of phosphine dissociation on silicon (001). Journal of Chemical Physics , 144 (1) , Article 014705. 10.1063/1.4939124] and may be found at http://dx.doi.org/10.1063/1.4939124
Keywords: Phosphine; Si(001) surface; Dissociation mechanism; Surface reactions; Surface diffusion; Density functional theory
UCL classification: UCL > Provost and Vice Provost Offices
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/1496994
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