Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7: performance of different cluster models and density functionals
| Autor: | Manuel Utecht, Tillmann Klamroth |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Microscope 010304 chemical physics Biophysics Resonance 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics Quantum chemistry law.invention Ion Chemisorption law 0103 physical sciences Cluster (physics) Charge carrier Physical and Theoretical Chemistry 0210 nano-technology Molecular Biology Quantum tunnelling |
| Zdroj: | Molecular Physics. 116:1687-1696 |
| ISSN: | 1362-3028 0026-8976 |
| Popis: | Hot localised charge carriers on the Si(111)-7×7 surface are modelled by small charged clusters. Such resonances induce non-local desorption, i.e. more than 10 nm away from the injection site, of chlorobenzene in scanning tunnelling microscope experiments. We used such a cluster model to characterise resonance localisation and vibrational activation for positive and negative resonances recently. In this work, we investigate to which extent the model depends on details of the used cluster or quantum chemistry methods and try to identify the smallest possible cluster suitable for a description of the neutral surface and the ion resonances. Furthermore, a detailed analysis for different chemisorption orientations is performed. While some properties, as estimates of the resonance energy or absolute values for atomic changes, show such a dependency, the main findings are very robust with respect to changes in the model and/or the chemisorption geometry. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|