Reaction paths of phosphine dissociation on silicon (001)
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...
| Main Authors: | , , , , , , , , , |
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| Format: | Journal Article |
| Published: |
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/17389 |
| _version_ | 1848749453697089536 |
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| author | Warschkow, O. Curson, N. Schofield, S. Marks, Nigel Wilson, H. Radny, M. Smith, P. Reusch, T. McKenzie, D. Simmons, M. |
| author_facet | Warschkow, O. Curson, N. Schofield, S. Marks, Nigel Wilson, H. Radny, M. Smith, P. Reusch, T. McKenzie, D. Simmons, M. |
| author_sort | Warschkow, O. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T07:21:11Z |
| format | Journal Article |
| id | curtin-20.500.11937-17389 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:21:11Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-173892017-09-13T15:43:07Z Reaction paths of phosphine dissociation on silicon (001) Warschkow, O. Curson, N. Schofield, S. Marks, Nigel Wilson, H. Radny, M. Smith, P. Reusch, T. McKenzie, D. Simmons, M. 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. 2016 Journal Article http://hdl.handle.net/20.500.11937/17389 10.1063/1.4939124 fulltext |
| spellingShingle | Warschkow, O. Curson, N. Schofield, S. Marks, Nigel Wilson, H. Radny, M. Smith, P. Reusch, T. McKenzie, D. Simmons, M. Reaction paths of phosphine dissociation on silicon (001) |
| title | Reaction paths of phosphine dissociation on silicon (001) |
| title_full | Reaction paths of phosphine dissociation on silicon (001) |
| title_fullStr | Reaction paths of phosphine dissociation on silicon (001) |
| title_full_unstemmed | Reaction paths of phosphine dissociation on silicon (001) |
| title_short | Reaction paths of phosphine dissociation on silicon (001) |
| title_sort | reaction paths of phosphine dissociation on silicon (001) |
| url | http://hdl.handle.net/20.500.11937/17389 |