Abstract
We have performed ab initio studies to understand the electronic and geometric aspects of the Pd-CO bond in small carbonyl clusters and the CO covered (2×1)p2mg superstructure of the Pd(110) surface. We have used the standard quantum chemistry package Gaussian to study the former system and an LDA formalism using ab initio pseudopotentials and a plane wave basis to study the latter. The latter results are preliminary; we intend to study thicker slabs in the future.
| Original language | English (US) |
|---|---|
| Title of host publication | Materials Research Society Symposium - Proceedings |
| Publisher | Materials Research Society |
| Pages | 121-126 |
| Number of pages | 6 |
| Volume | 344 |
| State | Published - 1994 |
| Externally published | Yes |
| Event | Proceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA Duration: Apr 4 1994 → Apr 8 1994 |
Other
| Other | Proceedings of the 1994 MRS Spring Meeting |
|---|---|
| City | San Francisco, CA, USA |
| Period | 4/4/94 → 4/8/94 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials