| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382016 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
- Adsorption of a Pt atom on polyaromatic hydrocarbons is investigated.
- The Pt-C charge transfer depends on the Pt-C bond lengths.
- Dispersion and relativistic contribution are crucial for Pt-C DFT calculations.
- SSB-D functional with ZORA is recommended for Pt/C calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hong-Ye Cheng, Per-Olof Ã
strand, De Chen, Yi-An Zhu, Xing-Gui Zhou, Ping Li,