Ab initio study of Pd carbonyls and CO/Pd(110)

R. Ramprasad, K. M. Glassford, James Adams

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 languageEnglish (US)
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages121-126
Number of pages6
Volume344
StatePublished - 1994
Externally publishedYes
EventProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
Duration: Apr 4 1994Apr 8 1994

Other

OtherProceedings of the 1994 MRS Spring Meeting
CitySan Francisco, CA, USA
Period4/4/944/8/94

    Fingerprint

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Ramprasad, R., Glassford, K. M., & Adams, J. (1994). Ab initio study of Pd carbonyls and CO/Pd(110). In Materials Research Society Symposium - Proceedings (Vol. 344, pp. 121-126). Materials Research Society.