Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond
Hyperthermal polyatomic fluorocarbon (FC) deposition upon the diamond (111) surface is simulated and analyzed at several levels of computational theory. Classical molecular dynamics simulations using the reactive empirical bond order (REBO) potential are used to categorize the surface reactions that...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/5318 |
| _version_ | 1848744763701854208 |
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| author | Devine, B. Jang, I. Kemper, T. Lee, D. Gale, Julian Iordanova, N. Simmott, S. |
| author_facet | Devine, B. Jang, I. Kemper, T. Lee, D. Gale, Julian Iordanova, N. Simmott, S. |
| author_sort | Devine, B. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Hyperthermal polyatomic fluorocarbon (FC) deposition upon the diamond (111) surface is simulated and analyzed at several levels of computational theory. Classical molecular dynamics simulations using the reactive empirical bond order (REBO) potential are used to categorize the surface reactions that occur during radical deposition. Molecular dynamics (MD) simulations, using density functional theory (DFT-MD) via the SIESTA method and program, are used to corroborate the findings from the classical simulations and to categorize reactions that occur during cation deposition. Finally, reaction enthalpies are calculated with higher level quantum mechanical methods using a cluster model to verify and refine the predictions from the MD simulations. The multilevel analysis predicts that FC radicals add directly to the diamond (111) surface with the simultaneous formation of HF. In contrast, FC cations preferentially dissociate H from the surface leaving behind a cationic carbon site. Cations and radical species are found to prefer different reaction pathways, which limits the applicability of REBO. Furthermore, the comparison reveals a difference in the predicted reaction probabilities between REBO and DFT which is attributable to the short cut off distance for interaction in the current REBO formulation. |
| first_indexed | 2025-11-14T06:06:38Z |
| format | Journal Article |
| id | curtin-20.500.11937-5318 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:06:38Z |
| publishDate | 2010 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-53182017-09-13T16:06:25Z Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond Devine, B. Jang, I. Kemper, T. Lee, D. Gale, Julian Iordanova, N. Simmott, S. Hyperthermal polyatomic fluorocarbon (FC) deposition upon the diamond (111) surface is simulated and analyzed at several levels of computational theory. Classical molecular dynamics simulations using the reactive empirical bond order (REBO) potential are used to categorize the surface reactions that occur during radical deposition. Molecular dynamics (MD) simulations, using density functional theory (DFT-MD) via the SIESTA method and program, are used to corroborate the findings from the classical simulations and to categorize reactions that occur during cation deposition. Finally, reaction enthalpies are calculated with higher level quantum mechanical methods using a cluster model to verify and refine the predictions from the MD simulations. The multilevel analysis predicts that FC radicals add directly to the diamond (111) surface with the simultaneous formation of HF. In contrast, FC cations preferentially dissociate H from the surface leaving behind a cationic carbon site. Cations and radical species are found to prefer different reaction pathways, which limits the applicability of REBO. Furthermore, the comparison reveals a difference in the predicted reaction probabilities between REBO and DFT which is attributable to the short cut off distance for interaction in the current REBO formulation. 2010 Journal Article http://hdl.handle.net/20.500.11937/5318 10.1021/jp100667n American Chemical Society restricted |
| spellingShingle | Devine, B. Jang, I. Kemper, T. Lee, D. Gale, Julian Iordanova, N. Simmott, S. Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title | Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title_full | Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title_fullStr | Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title_full_unstemmed | Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title_short | Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond |
| title_sort | multilevel computational analysis of fluorocarbon polyatomic deposition on diamond |
| url | http://hdl.handle.net/20.500.11937/5318 |