Electronic Structure and Bonding Analysis in K-Ag Alloys

抄録

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.