Clusters of lead and alkali elements

Revista Mexicana De Fisica 44S3, 25 - 28 (1998)

Clusters of lead and alkali elements

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

Ab initio density functional calculations are reported for mixed clusters formed by lead and alkali metals. The high abundance of Na6Pb observed in gas phase experiments is explained as a consequence of evaporative cooling from larger clusters. The calculations also serve to interpret the anomalies in several electronic, structural and thermodynamic properties detected in the bulk alloys at certain compositions. Se presentan cálculos basados en el método del funcional de la densidad para agregados atómicos formados por plomo y elementos alcalinos. La gran abundancia de Na6Pb que se observa en experimentos en fase gaseosa se explica debido a la evaporación de átomos a partir de agregados mas grandes. Los cálculos sirven también para ionosphere.