ISSN:
1572-9591
Keywords:
Cold fusion
;
ab initio computation
;
palladium/hydrogen system
;
palladium/deuterium system
;
palladium tetrahedral site
Source:
Springer Online Journal Archives 1860-2000
Topics:
Energy, Environment Protection, Nuclear Power Engineering
Notes:
Abstract We report ab initio cluster computations of deuterium atoms in a tetrahedral palladium site, performed at the UHF level with extended basis sets. An interstitial deuteron is found to be energetically favored over an interstitial deuterium atom. Computations with one interstitial deuterium atom or with one deuteron reveal an increase in electron density near the deuteron. Not only valence electrons but also inner core electrons of the palladium atoms are present in the vicinity of the deuteron. A potential energy curve is calculated with two deuterium atoms approaching each other, with one deuterium fixed at the center of a tetrahedral site. With regard to the environment provided by molecular deuterium, our results show that the tetrahedral site does not favor a closer deuteron encounter. No metastable dimer geometry is found. The two deuterons repel each other despite the screening. These computations represent more than 250 CPU h of a new-generation biprocessor vector computer.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01588267
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