Mixed lead-alkali clusters in the gas phase and in liquid alloys

International Journal Of Quantum Chemistry 69, 341 - 348 (1998)

Mixed lead-alkali clusters in the gas phase and in liquid alloys

L.M. Molina, M.J. López, A. Rubio, J.A. Alonso, M.J. Stott

Ab initio density functional calculations for NanPb, LinPb, NanPb4, and LinPb4 are reported. The abundance of Na6Pb observed in gas-phase experiments is explained as a consequence of evaporative cooling, which stops at Na6Pb because of the high evaporation energy of this cluster. Insight is also provided into the clustering in the liquid Li-Pb and Na-Pb alloys. Anomalies in several electronic, structural, and thermodynamic properties were detected at certain compositions (20% Pb in Li-Pb; 20% Pb and 50% Pb in Na-Pb) and our calculations support the interpretation of those anomalies in terms of the formation of octet and Zintl clusters.

Additional Information

Doi
http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:3<341::AID-QUA12>3.0.CO;2-5