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Ab Initio Study of Pd Carbonyls and CO/Pd(110)

Published online by Cambridge University Press:  15 February 2011

R. Ramprasad ,
K. M. Glassford  and
J. B. Adams
R. Ramprasad
Affiliation:
Deptartment of Materials Science and Engineering, University of Illinois, Urbana, IL 61801
K. M. Glassford
Affiliation:
Deptartment of Materials Science and Engineering, University of Illinois, Urbana, IL 61801
J. B. Adams
Affiliation:
Deptartment of Materials Science and Engineering, University of Illinois, Urbana, IL 61801
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 344: Symposium I – Materials and Processes for Environmental Protection , 1994 , 121
Copyright
Copyright © Materials Research Society 1994

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