Multiple deuterium occupancy of vacancies in Pd and related metals

P. Nordlander, Jens Kehlet Nørskov, F. Besenbacher, S. M. Myers

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The binding energies of up to six deuterium atoms into monovacancies of Pd, Ni, Fe, Cu, Nb, and Mo have been calculated using the effective-medium theory. For all metals it is found that at least six D atoms can be accommodated in the vacancy. Of the systems studied the deuterium-deuterium interaction is found to be least repulsive for Pd. This multiple occupancy of the vacancy defect can have potentially significant implications for the recently proposed fusion of D atoms in Pd.
Original languageEnglish
JournalPhysical Review B
Issue number3
Pages (from-to)1990-1992
Publication statusPublished - 1989

Bibliographical note

Copyright (1989) by the American Physical Society.


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