Electronic Structure and Bonding Analysis in K-Ag Alloys
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The electronic structures of two K-Ag alloys (K<SUB>2</SUB>Ag and K<SUB>3</SUB>Ag) 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.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 7, 163-165, 1998
The Japan Society of High Pressure Science and Technology