Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
104 (1996), S. 8043-8047
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The production of an exceptionally abundant and stable intermetallic cluster Na6Pb has recently been reported. In an attempt to understand why this particular cluster appears so prominently in the experiments, we have performed ab initio total energy calculations on the clusters NanPb with n=3–8. The lowest energy structures and the evaporation energies for these clusters were determined. The energy to evaporate a Na atom from the octahedral cluster Na6Pb was found to be 1.58 eV, larger than that for bigger clusters. We propose that the high abundance of the Na6Pb cluster results from a cascade of evaporations from larger clusters which becomes blocked at Na6Pb because of the large evaporation energy. We also found that the cluster Na4Pb was particularly stable, and suggest how the relative stability of this cluster and Na6Pb might be related to the possible formation of complexes in Na–Pb liquid alloys. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.471521
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