Abstract
Analysis of Stability and Ground-State Properties of Kcl : Ag°
R. S. Roy
Abstract:
The equilibrium geometry of Ag° centres formed at cation sites of KCl has been investigated by means of total-energy calculations carried out on clusters of different sizes. An ab initio wave-function based method on embedded cluster has been employed. In this calculations the obtained equilibrium Ag°-Cl distance Re is 3.70
Keywords:Embedded clusters; equilibrium distance; outward relaxation
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