| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381789 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
- Accuracy of ionic-core treatments at DFT level compared for Pd and Au clusters.
- To compare with experiment, results extrapolated to the bulk with a scaling law.
- Results of PAW approach compare best with all-electron results.
- Modeling Pd/Au nanoalloys difficult as relative accuracy better for Pd than for Au.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Remi Marchal, Ilya V. Yudanov, Alexei V. Matveev, Notker Rösch,