Published June 7, 2018
| Submitted
Journal Article
Open
The Fate of Atomic Spin in Atomic Scattering Off Surfaces
- Creators
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Kretchmer, Joshua S.
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Chan, Garnet Kin-Lic
Abstract
We explore model electron dynamics of an atom scattering off a surface within the time-dependent complete active space self-consistent field (TD-CASSCF) approximation. We focus especially on the scattering of a hydrogen atom and its resulting spin dynamics starting from an initially spin-polarized state. Our results reveal competing electronic time scales that are governed by the electronic structure of the surface as well as the character of the atom. The time scales and nonadiabaticity of the dynamics are reported on by the final spin polarization of the scattered atom, which may be probed in future experiments.
Additional Information
© 2018 American Chemical Society. Received: March 26, 2018; Accepted: May 15, 2018; Published: May 15, 2018. This work was supported by the US Department of Energy, Office of Science through DOESC0018140, and by the Simons Foundation via the Many Electron Collaboration. GKC is a Simons Investigator in Physics. The authors declare no competing financial interest.Attached Files
Submitted - 1803.09895.pdf
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1803.09895.pdf
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Additional details
- Eprint ID
- 86408
- DOI
- 10.1021/acs.jpclett.8b00932
- Resolver ID
- CaltechAUTHORS:20180515-124554928
- DE-SC0018140
- Department of Energy (DOE)
- Simons Foundation
- Created
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2018-05-16Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field