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Mixed lead–alkali clusters in the gas phase and in liquid alloys
Author(s) -
Molina L. M.,
López M. J.,
Rubio A.,
Alonso J. A.,
Stott M. J.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:3<341::aid-qua12>3.0.co;2-5
Subject(s) - alkali metal , chemistry , evaporation , cluster (spacecraft) , ab initio , gas phase , phase (matter) , thermodynamics , physics , organic chemistry , computer science , programming language
Ab initio density functional calculations for Na n Pb, Li n Pb, Na n Pb 4 , and Li n Pb 4 are reported. The abundance of Na 6 Pb observed in gas‐phase experiments is explained as a consequence of evaporative cooling, which stops at Na 6 Pb 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