Abstract
The structural and electronic properties of bimetallic clusters Pb (n≤7) are calculated by means of a first-principles molecular-dynamics simulated annealing, using the local-density approximation and the pseudopotential plane-wave method. We obtain that the observed exceptional abundance of Pb in molecular beams is due to the combination of electronic and geometrical factors, which are absent in the case of n≠6 clusters. In particular, we find that adding another Na atom to Pb is energetically less favorable than adding it to a pure Na cluster, in contrast to what we obtain for smaller Pb clusters. © 1996 The American Physical Society.
- Received 26 December 1995
DOI:https://doi.org/10.1103/PhysRevB.54.2937
©1996 American Physical Society