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Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
Abstract
Recent experiments have shown convincing evidence for nonadiabatic energy transfer from adsorbate degrees of freedom to surface electrons during the interaction of molecules with metal surfaces. In this paper, we propose an independent-electron surface hopping algorithm for the simulation of nonadiabatic gas-surface dynamics. The transfer of energy to electron-hole pair excitations of the metal is successfully captured by hops between electronic adiabats. The algorithm is able to account for the creation of multiple electron-hole pairs in the metal due to nonadiabatic transitions. Detailed simulations of the vibrational relaxation of nitric oxide on a gold surface, employing a multistate potential energy surface fit to density functional theory calculations, confirm that our algorithm can capture the underlying physics of the inelastic scattering process.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Akimov, A. V., & Prezhdo, O. V. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct400934c · Cited by 608
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Subotnik, J. E., Jain, A., Landry, B., Petit, A., Ouyang, W., & Bellonzi, N. (2016) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040215-112245 · Cited by 438
Metadata
- Authors
- Shenvi, N., Roy, S., & Tully, J. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2009-05-07
- Volume
- 130
- Issue
- 17
- Pages
- 174107-174107
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1987662385
- Cited by
- 210
- References
- 1
- FWCI
- 5.76
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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