Poly-anions in liquid CsPb: An ab initio molecular-dynamics simulation

G. A. de Wijs, G. Pastore, A. Selloni, W. van der Lugt

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


Most alkali-group-IV liquid alloys exhibit strong chemical effects leading to well-defined equiatomic compounds. This is generally explained by the survival of particular clusters of lead–“Zintl” ions–in the liquid state. We report on an ab initio simulation of liquid CsPb, for which the chemical ordering is believed to be particularly strong. Good agreement with experiment is obtained, provided the valence states of cesium include the 5s and 5p states. The liquid contains a much richer variety of Pb conformations than isolated Pb4 units only. This is in accordance with the expectation that with increasing temperature the isolated “Zintl” ions break down rapidly.

Original languageEnglish (US)
Pages (from-to)667-672
Number of pages6
Issue number9
StatePublished - Sep 20 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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