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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 4
BKCSDE 13(4)
April 20, 1992 

The Hydrogen Atom in Interstices of Pd Cluster
Keun Woo Lee, Hojing Kim*
The electronic structure change caused by insertion of hydrogen into the interstices of Pd cluster is studied. Several properties such as energy, reduced overlap population (ROP), electon density (ED) and density of states (DOS) are calculated by Extended Huckel Method. Various types of clusters are considered. The same is performed on Ni and Pt and all the results are compared. The results show that the hydrogen atom in Pd is stabilized remarkably but its wave function is almost unperturbed. The fact is compatible with noticeable solubility of hydrogen in Pd but may not be a positive enough evidence to rationalize the claimed cold fusion phenomenon. It is also found that a remarkable charge transfer from Pd atom to hydrogen atom occurs.
367 - 375
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