- Title
- Reaction paths of phosphine dissociation on silicon (001)
- Creator
- Warschkow, O.; Curson, N. J.; Schofield, S. R.; Marks, N. A.; Wilson, H. F.; Radny, M. W.; Smith, P. V.; Reusch, T. C. G.; McKenzie, D. R.; Simmons, M. Y.
- Relation
- ARC.CE110001027 http://purl.org/au-research/grants/arc/CE1101027
- Relation
- Journal of Chemical Physics Vol. 144, Issue 1
- Publisher Link
- http://dx.doi.org/10.1063/1.4939124
- Publisher
- AIP Publishing
- Resource Type
- journal article
- Date
- 2016
- Description
- 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.
- Subject
- density functional theory; scanning tunneling microscopy; phosphine; silicon
- Identifier
- http://hdl.handle.net/1959.13/1337206
- Identifier
- uon:27791
- Identifier
- ISSN:0021-9606
- Rights
- Reproduced from Warschkow, O.; Curson, N. J.; Schofield, S. R.; Marks, N. A.; Wilson, H. F.; Radny, M. W.; Smith, P. V.; Reusch, T. C. G.; McKenzie, D. R.; Simmons, M. Y., Journal of Chemical Physics, Vol. 144, Issue 1, (2016), with the permission of AIP Publishing.
- Language
- eng
- Full Text
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