Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review
Atomistic simulations are a powerful tool to explain and guide experimental investigations, but there are cases where a clear correspondence is difficult to obtain. While the theoretical framework to get the static picture of the equilibrium structures in vacuum is well-established, it is...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2019-04-01
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| Series: | CHIMIA |
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| Online Access: | https://www.chimia.ch/chimia/article/view/1230 |
| _version_ | 1824044865991737344 |
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| author | Tiziana Musso |
| author_facet | Tiziana Musso |
| author_sort | Tiziana Musso |
| collection | DOAJ |
| description |
Atomistic simulations are a powerful tool to explain and guide experimental investigations, but there are cases where a clear correspondence is difficult to obtain. While the theoretical framework to get the static picture of the equilibrium structures in vacuum is well-established,
it is challenging to correctly model them in operando conditions (at the right experimental temperature, pH and pressure). In this short review the main theoretical approaches are briefly presented, supported by selected case studies where the structural and dynamical properties of different
systems are investigated. A successful match with the experimental data is accomplished by choosing the proper level of theory in order to describe the structure under study in the most accurate and realistic way.
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| first_indexed | 2024-12-23T00:17:09Z |
| format | Article |
| id | doaj.art-364431333fa040b58f2284600fb06c85 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-12-23T00:17:09Z |
| publishDate | 2019-04-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-364431333fa040b58f2284600fb06c852022-12-21T18:07:22ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242019-04-0173410.2533/chimia.2019.294Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short ReviewTiziana Musso0University of Zürich, Department of Chemistry, Winterthurerstrasse 190, CH-8057 Zurich, SCS-DSM Award for best poster presentation in Computational Chemistry ;, Email: tiziana.musso@chem.uzh.ch Atomistic simulations are a powerful tool to explain and guide experimental investigations, but there are cases where a clear correspondence is difficult to obtain. While the theoretical framework to get the static picture of the equilibrium structures in vacuum is well-established, it is challenging to correctly model them in operando conditions (at the right experimental temperature, pH and pressure). In this short review the main theoretical approaches are briefly presented, supported by selected case studies where the structural and dynamical properties of different systems are investigated. A successful match with the experimental data is accomplished by choosing the proper level of theory in order to describe the structure under study in the most accurate and realistic way. https://www.chimia.ch/chimia/article/view/1230AfmDftExperimentsInterfaceSimulationsStm |
| spellingShingle | Tiziana Musso Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review CHIMIA Afm Dft Experiments Interface Simulations Stm |
| title | Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review |
| title_full | Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review |
| title_fullStr | Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review |
| title_full_unstemmed | Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review |
| title_short | Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review |
| title_sort | atomistic simulations in surface chemistry to interpret scanning probe microscopy images a short review |
| topic | Afm Dft Experiments Interface Simulations Stm |
| url | https://www.chimia.ch/chimia/article/view/1230 |
| work_keys_str_mv | AT tizianamusso atomisticsimulationsinsurfacechemistrytointerpretscanningprobemicroscopyimagesashortreview |