Mechanisms of Auger-induced chemistry derived from wave packet dynamics
- Creators
- Su, Julius T.
-
Goddard, William A., III
Abstract
To understand how core ionization and subsequent Auger decay lead to bond breaking in large systems, we simulate the wave packet dynamics of electrons in the hydrogenated diamond nanoparticle C_(197)H_(112). We find that surface core ionizations cause emission of carbon fragments and protons through a direct Auger mechanism, whereas deeper core ionizations cause hydrides to be emitted from the surface via remote heating, consistent with results from photon-stimulated desorption experiments [Hoffman A, Laikhtman A, (2006) J Phys Condens Mater 18:S1517–S1546]. This demonstrates that it is feasible to study the chemistry of highly excited large-scale systems using simulation and analysis tools comparable in simplicity to those used for classical molecular dynamics.
Additional Information
© 2009 by the National Academy of Sciences. Contributed by William A. Goddard III, December 1, 2008 (sent for review September 19, 2008). We thank H. P. Gillis for helpful discussions. This work was supported by the United States Department of Energy (Advanced Simulation and Computing) and the Defense Advanced Research Projects Agency/Office of Naval Research (Predicting Real Optimized Materials). We used computing facilities at Los Alamos National Labs to perform the dynamics calculations.Attached Files
Published - Su2009p81510.1073pnas.0812087106.pdf
Files
| Name | Size | Download all |
|---|---|---|
|
md5:bcfde07b6b4eaf4b543a62794753662d
|
2.1 MB | Preview Download |
Additional details
- PMCID
- PMC2633535
- Eprint ID
- 14502
- Resolver ID
- CaltechAUTHORS:20090706-154748106
- Department of Energy (DOE)
- Defense Advanced Research Projects Agency (DARPA)
- Created
-
2009-07-07Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field