Abstract
A molecular dynamics simulation is carried out to study the structures of liquid Se and liquid Te in the semiconducting and metallic states from a unified point of view. A classical system is used which consists of an assembly of chains with monodisperse length. We assume that the interaction potentials of pairs of atoms of different chains are described by an inverse power potential, i.e. soft-core potential e (σ/ r ) n , and that the interactions are much softer in the metallic state than in the semiconducting state. The forces concerning the bonding, including geometrical constraints between bonds are given by potentials of harmonic type. For semiconducting liquid Se the softness parameter n is set to be 24 and for both metallic liquid Te and Se n to be 6 together with weak bond-stretching forces. Overall good agreements are obtained with the experimental results. The chain structure of our model realizes naturally short and long bonds observed with EXAFS for liquid Te. Some information which may be us...
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