TY - JOUR
T1 - Poly-anions in liquid CsPb
T2 - An ab initio molecular-dynamics simulation
AU - de Wijs, G. A.
AU - Pastore, G.
AU - Selloni, A.
AU - van der Lugt, W.
PY - 1994/9/20
Y1 - 1994/9/20
N2 - 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.
AB - 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.
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U2 - 10.1209/0295-5075/27/9/006
DO - 10.1209/0295-5075/27/9/006
M3 - Article
AN - SCOPUS:84957337678
SN - 0295-5075
VL - 27
SP - 667
EP - 672
JO - Journal de Physique (Paris), Lettres
JF - Journal de Physique (Paris), Lettres
IS - 9
ER -