Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory
The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si–Si dimer and a “tight-bridge” configuration that connects two adjacent dimers. We examine here the performance of 20 d...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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American Chemical Society
2017
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| Online Access: | http://hdl.handle.net/20.500.11937/54932 |
| _version_ | 1848759500993986560 |
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| author | Warschkow, O. Bennett, J. Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Marks, Nigel |
| author_facet | Warschkow, O. Bennett, J. Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Marks, Nigel |
| author_sort | Warschkow, O. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si–Si dimer and a “tight-bridge” configuration that connects two adjacent dimers. We examine here the performance of 20 density functionals in predicting the relative stability of these two configurations. Discrepancies between the predicted and experimentally observed preferred structures highlight the importance of long-range exact-exchange terms in these adsorbate systems. These terms, however, tend to be detrimental to the prediction of adsorption and activation energies. We discuss this conundrum in terms of systematic exchange-correlation errors that scale with the number of molecule–surface bonds. |
| first_indexed | 2025-11-14T10:00:53Z |
| format | Journal Article |
| id | curtin-20.500.11937-54932 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:00:53Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-549322017-11-03T00:21:33Z Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory Warschkow, O. Bennett, J. Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Marks, Nigel The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si–Si dimer and a “tight-bridge” configuration that connects two adjacent dimers. We examine here the performance of 20 density functionals in predicting the relative stability of these two configurations. Discrepancies between the predicted and experimentally observed preferred structures highlight the importance of long-range exact-exchange terms in these adsorbate systems. These terms, however, tend to be detrimental to the prediction of adsorption and activation energies. We discuss this conundrum in terms of systematic exchange-correlation errors that scale with the number of molecule–surface bonds. 2017 Journal Article http://hdl.handle.net/20.500.11937/54932 10.1021/acs.jpcc.7b03618 American Chemical Society restricted |
| spellingShingle | Warschkow, O. Bennett, J. Miwa, J. Lopinski, G. Rosei, F. McKenzie, D. Marks, Nigel Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title | Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title_full | Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title_fullStr | Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title_full_unstemmed | Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title_short | Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory |
| title_sort | benzene and pyridine on silicon (001): a trial ground for long-range corrections in density functional theory |
| url | http://hdl.handle.net/20.500.11937/54932 |