H-H interactions in Pd

O. B. Christensen, Peter Ditlevsen, Karsten Wedel Jacobsen, Per Stoltze, Ole Holm Nielsen, Jens Kehlet Nørskov

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A discussion of the H-H interactions in a metal is given. Based on self-consistent total-energy calculations within the local-density approximation for H2 in a homogeneous electron gas, we show that metallic electrons make the H-H interaction more repulsive than in vacuum. Using effective-medium theory to calculate total energies we show the same tendency for the short-range part of the H-H interaction when two H atoms are squeezed into a single site in Pd or PdH. At longer range (of the order a lattice constant) there is an attractive, lattice-mediated H-H interaction. On the basis of the calculated energetics, the thermodynamical properties of various palladium hydrides are modeled.
Original languageEnglish
JournalPhysical Review B
Issue number3
Pages (from-to)1993-1996
Publication statusPublished - 1989

Bibliographical note

Copyright (1989) by the American Physical Society.


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