ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 341-348, 1998
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
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