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Ab Initio Study of Pd Carbonyls and CO/Pd(110)
Published online by Cambridge University Press: 15 February 2011
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.
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- Copyright © Materials Research Society 1994