Bulletin of the Korean Chemical Society

  • 제13권4호
  • /
  • Pages.367-375
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  • 1992
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
Korean Chemical Society (대한화학회)
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The Hydrogen Atom in Interstices of Pd Cluster

  • Lee Keun Woo (Department of Chemistry, Seoul National University) ;
  • Kim Hojing (Research Institute for Basic Science, Seoul National University)
  • 발행 : 1992.08.20
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초록

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.

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