Electronic Structure and Bonding Analysis in K-Ag Alloys.

DOI Web Site 参考文献8件
  • Tse J. S.
    Steacie Insitute for Molecular Sciences National Research Council of Canada Ottawa
  • Frapper G.
    Steacie Insitute for Molecular Sciences National Research Council of Canada Ottawa
  • Klug D. D.
    Steacie Insitute for Molecular Sciences National Research Council of Canada Ottawa
  • Smelyansky V. I.
    Steacie Insitute for Molecular Sciences National Research Council of Canada Ottawa

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  • Electronic Structure and Bonding Analys

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The electronic structures of two K-Ag alloys (K2Ag and K3Ag) formed under high pressure have been investigated with First Principles calculations. Although the participation of the K 3d orbitals is crucial in the bonding of these compounds, unlike elemental K, the s→d hybridization is found to be relatively small. The stablity of the K-Ag alloys and the short K-K distances (ca. 3. 2-3. 4Å) are a consquence of the reduction of K s - K s antibonding interactions and the enhancement of the K-Ag bonding interactions via the transfer of the electrons from the valence K 4s-bands to the Ag 5s bands.

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